 Entering Gaussian System, Link 0=g09
 Input=ala_SS_Cis_Neu_CuCl.com
 Output=ala_SS_Cis_Neu_CuCl.log
 Initial command:
 /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1.exe "/gpfs/scratch/acf6/Gau-24392.inp" -scrdir="/gpfs/scratch/acf6/"
 Entering Link 1 = /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1.exe PID=     24394.
  
 Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013,
            Gaussian, Inc.  All Rights Reserved.
  
 This is part of the Gaussian(R) 09 program.  It is based on
 the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.),
 the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.),
 the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.),
 the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.),
 the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.),
 the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.),
 the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon
 University), and the Gaussian 82(TM) system (copyright 1983,
 Carnegie Mellon University). Gaussian is a federally registered
 trademark of Gaussian, Inc.
  
 This software contains proprietary and confidential information,
 including trade secrets, belonging to Gaussian, Inc.
  
 This software is provided under written license and may be
 used, copied, transmitted, or stored only in accord with that
 written license.
  
 The following legend is applicable only to US Government
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 and (c) of the Commercial Computer Software - Restricted
 Rights clause in FAR 52.227-19.
  
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 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492
  
  
 ---------------------------------------------------------------
 Warning -- This program may not be used in any manner that
 competes with the business of Gaussian, Inc. or will provide
 assistance to any competitor of Gaussian, Inc.  The licensee
 of this program is prohibited from giving any competitor of
 Gaussian, Inc. access to this program.  By using this program,
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 business of creating and licensing software in the field of
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 Cite this work as:
 Gaussian 09, Revision D.01,
 M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, 
 M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, 
 G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, 
 A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, 
 M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, 
 Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., 
 J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, 
 K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, 
 K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, 
 M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, 
 V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, 
 O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, 
 R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, 
 P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, 
 O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, 
 and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013.
 
 ******************************************
 Gaussian 09:  ES64L-G09RevD.01 24-Apr-2013
                 2-Jul-2021 
 ******************************************
 %nproc=16
 Will use up to   16 processors via shared memory.
 %mem=32GB
 ----------------------------------------------------------------------
 #P BHandHLYP/6-31++G(d,p) Int=(Grid=UltraFine) CPHF=(Grid=Fine) SCRF=P
 CM Opt=(modredundant,CalcAll)
 ----------------------------------------------------------------------
 1/10=4,14=-1,18=120,19=15,26=4,38=1/1,3;
 2/9=110,12=2,17=6,18=5,40=1/2;
 3/5=1,6=6,7=1111,11=2,16=1,25=1,30=1,70=2201,71=2,72=1,74=-3,75=-5,140=1/1,2,3;
 4//1;
 5/5=2,38=5,96=4/2;
 8/6=4,10=90,11=11/1;
 11/6=1,8=1,9=11,15=111,16=1/1,2,10;
 10/6=1,60=4/2;
 6/7=2,8=2,9=2,10=2,18=1,28=1/1;
 7/10=1,25=1/1,2,3,16;
 1/10=4,14=-1,18=20,19=15,26=4/3(3);
 2/9=110/2;
 7/8=1,9=1,25=1,44=-1/16;
 99//99;
 2/9=110/2;
 3/5=1,6=6,7=1111,11=2,16=1,25=1,30=1,70=2205,71=2,74=-3,75=-5,140=1/1,2,3;
 4/5=5,16=3,69=1/1;
 5/5=2,38=5,96=4/2;
 8/6=4,10=90,11=11/1;
 11/6=1,8=1,9=11,15=111,16=1/1,2,10;
 10/6=1,60=4/2;
 7/10=1,25=1/1,2,3,16;
 1/10=4,14=-1,18=20,19=15,26=4/3(-8);
 2/9=110/2;
 6/7=2,8=2,9=2,10=2,18=1,19=2,28=1/1;
 7/8=1,9=1,25=1,44=-1/16;
 99//99;
 Leave Link    1 at Fri Jul  2 11:34:03 2021, MaxMem=  4294967296 cpu:         1.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l101.exe)
 -----------------------
 Alanine_SS_Cis_Neu_CuCl
 -----------------------
 Symbolic Z-matrix:
 Charge =  1 Multiplicity = 2
 C                    -2.37147  -0.65133  -0.6355 
 C                    -1.80129  -1.931    -0.06155 
 C                    -2.84607  -2.89597   0.48648 
 H                    -2.3387   -3.75289   0.91531 
 H                    -3.49877  -3.27636  -0.29355 
 H                    -3.45305  -2.42983   1.25654 
 N                    -0.79312  -1.53706   0.92861 
 H                    -1.27472  -2.39963  -0.89132 
 H                    -0.11988  -2.28173   1.02706 
 H                    -1.22402  -1.41082   1.83595 
 O                    -3.45891  -0.67563  -1.34962 
 H                    -3.85079  -1.548    -1.43174 
 O                    -1.80626   0.4184   -0.47028 
 Cu                    0.01954   0.3103    0.47726 
 Cl                    0.5898    2.45788  -0.10963 
 C                     2.32561  -0.72116  -1.13335 
 C                     2.93411  -0.11552   0.11384 
 C                     4.22218  -0.79596   0.55596 
 H                     4.05038  -1.84033   0.80156 
 H                     4.61151  -0.29253   1.43455 
 H                     4.9682   -0.74446  -0.22774 
 N                     1.91138  -0.07668   1.17278 
 H                     3.1455    0.91616  -0.15778 
 H                     1.93603  -0.94099   1.69759 
 H                     2.15947   0.64905   1.83013 
 O                     3.21914  -1.04251  -2.04201 
 H                     2.77847  -1.37214  -2.83169 
 O                     1.13515  -0.85646  -1.30238 
 
 The following ModRedundant input section has been read:
 
 NAtoms=     28 NQM=       28 NQMF=       0 NMMI=      0 NMMIF=      0
                NMic=       0 NMicF=      0.
                    Isotopes and Nuclear Properties:
 (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM)
  in nuclear magnetons)

  Atom         1           2           3           4           5           6           7           8           9          10
 IAtWgt=          12          12          12           1           1           1          14           1           1           1
 AtmWgt=  12.0000000  12.0000000  12.0000000   1.0078250   1.0078250   1.0078250  14.0030740   1.0078250   1.0078250   1.0078250
 NucSpn=           0           0           0           1           1           1           2           1           1           1
 AtZEff=   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000
 NQMom=    0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   2.0440000   0.0000000   0.0000000   0.0000000
 NMagM=    0.0000000   0.0000000   0.0000000   2.7928460   2.7928460   2.7928460   0.4037610   2.7928460   2.7928460   2.7928460
 AtZNuc=   6.0000000   6.0000000   6.0000000   1.0000000   1.0000000   1.0000000   7.0000000   1.0000000   1.0000000   1.0000000

  Atom        11          12          13          14          15          16          17          18          19          20
 IAtWgt=          16           1          16          63          35          12          12          12           1           1
 AtmWgt=  15.9949146   1.0078250  15.9949146  62.9295992  34.9688527  12.0000000  12.0000000  12.0000000   1.0078250   1.0078250
 NucSpn=           0           1           0           3           3           0           0           0           1           1
 AtZEff=   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000
 NQMom=    0.0000000   0.0000000   0.0000000 -22.0000000  -8.1650000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000
 NMagM=    0.0000000   2.7928460   0.0000000   2.2233000   0.8218740   0.0000000   0.0000000   0.0000000   2.7928460   2.7928460
 AtZNuc=   8.0000000   1.0000000   8.0000000  29.0000000  17.0000000   6.0000000   6.0000000   6.0000000   1.0000000   1.0000000

  Atom        21          22          23          24          25          26          27          28
 IAtWgt=           1          14           1           1           1          16           1          16
 AtmWgt=   1.0078250  14.0030740   1.0078250   1.0078250   1.0078250  15.9949146   1.0078250  15.9949146
 NucSpn=           1           2           1           1           1           0           1           0
 AtZEff=   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000
 NQMom=    0.0000000   2.0440000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000
 NMagM=    2.7928460   0.4037610   2.7928460   2.7928460   2.7928460   0.0000000   2.7928460   0.0000000
 AtZNuc=   1.0000000   7.0000000   1.0000000   1.0000000   1.0000000   8.0000000   1.0000000   8.0000000
 Leave Link  101 at Fri Jul  2 11:34:03 2021, MaxMem=  4294967296 cpu:        10.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Initialization pass.
                           ----------------------------
                           !    Initial Parameters    !
                           ! (Angstroms and Degrees)  !
 --------------------------                            --------------------------
 ! Name  Definition              Value          Derivative Info.                !
 --------------------------------------------------------------------------------
 ! R1    R(1,2)                  1.514          calculate D2E/DX2 analytically  !
 ! R2    R(1,11)                 1.3012         calculate D2E/DX2 analytically  !
 ! R3    R(1,13)                 1.2211         calculate D2E/DX2 analytically  !
 ! R4    R(2,3)                  1.5242         calculate D2E/DX2 analytically  !
 ! R5    R(2,7)                  1.467          calculate D2E/DX2 analytically  !
 ! R6    R(2,8)                  1.0888         calculate D2E/DX2 analytically  !
 ! R7    R(3,4)                  1.0843         calculate D2E/DX2 analytically  !
 ! R8    R(3,5)                  1.0859         calculate D2E/DX2 analytically  !
 ! R9    R(3,6)                  1.0857         calculate D2E/DX2 analytically  !
 ! R10   R(7,9)                  1.0087         calculate D2E/DX2 analytically  !
 ! R11   R(7,10)                 1.0124         calculate D2E/DX2 analytically  !
 ! R12   R(7,14)                 2.0681         calculate D2E/DX2 analytically  !
 ! R13   R(11,12)                0.9599         calculate D2E/DX2 analytically  !
 ! R14   R(13,14)                2.0599         calculate D2E/DX2 analytically  !
 ! R15   R(14,15)                2.2982         calculate D2E/DX2 analytically  !
 ! R16   R(14,22)                2.0525         calculate D2E/DX2 analytically  !
 ! R17   R(16,17)                1.5141         calculate D2E/DX2 analytically  !
 ! R18   R(16,26)                1.3143         calculate D2E/DX2 analytically  !
 ! R19   R(16,28)                1.21           calculate D2E/DX2 analytically  !
 ! R20   R(17,18)                1.5224         calculate D2E/DX2 analytically  !
 ! R21   R(17,22)                1.4727         calculate D2E/DX2 analytically  !
 ! R22   R(17,23)                1.0876         calculate D2E/DX2 analytically  !
 ! R23   R(18,19)                1.0865         calculate D2E/DX2 analytically  !
 ! R24   R(18,20)                1.0849         calculate D2E/DX2 analytically  !
 ! R25   R(18,21)                1.0832         calculate D2E/DX2 analytically  !
 ! R26   R(22,24)                1.0115         calculate D2E/DX2 analytically  !
 ! R27   R(22,25)                1.0101         calculate D2E/DX2 analytically  !
 ! R28   R(26,27)                0.9625         calculate D2E/DX2 analytically  !
 ! A1    A(2,1,11)             120.4658         calculate D2E/DX2 analytically  !
 ! A2    A(2,1,13)             120.9874         calculate D2E/DX2 analytically  !
 ! A3    A(11,1,13)            118.5192         calculate D2E/DX2 analytically  !
 ! A4    A(1,2,3)              114.4116         calculate D2E/DX2 analytically  !
 ! A5    A(1,2,7)              106.722          calculate D2E/DX2 analytically  !
 ! A6    A(1,2,8)              104.8943         calculate D2E/DX2 analytically  !
 ! A7    A(3,2,7)              113.4791         calculate D2E/DX2 analytically  !
 ! A8    A(3,2,8)              109.4538         calculate D2E/DX2 analytically  !
 ! A9    A(7,2,8)              107.3143         calculate D2E/DX2 analytically  !
 ! A10   A(2,3,4)              108.7725         calculate D2E/DX2 analytically  !
 ! A11   A(2,3,5)              112.0564         calculate D2E/DX2 analytically  !
 ! A12   A(2,3,6)              111.4961         calculate D2E/DX2 analytically  !
 ! A13   A(4,3,5)              106.7691         calculate D2E/DX2 analytically  !
 ! A14   A(4,3,6)              108.6881         calculate D2E/DX2 analytically  !
 ! A15   A(5,3,6)              108.8965         calculate D2E/DX2 analytically  !
 ! A16   A(2,7,9)              109.0455         calculate D2E/DX2 analytically  !
 ! A17   A(2,7,10)             110.2377         calculate D2E/DX2 analytically  !
 ! A18   A(2,7,14)             111.2617         calculate D2E/DX2 analytically  !
 ! A19   A(9,7,10)             106.7782         calculate D2E/DX2 analytically  !
 ! A20   A(9,7,14)             114.7393         calculate D2E/DX2 analytically  !
 ! A21   A(10,7,14)            104.5648         calculate D2E/DX2 analytically  !
 ! A22   A(1,11,12)            113.899          calculate D2E/DX2 analytically  !
 ! A23   A(1,13,14)            115.2481         calculate D2E/DX2 analytically  !
 ! A24   A(7,14,13)             78.4027         calculate D2E/DX2 analytically  !
 ! A25   A(7,14,22)             96.882          calculate D2E/DX2 analytically  !
 ! A26   A(13,14,15)            93.0626         calculate D2E/DX2 analytically  !
 ! A27   A(15,14,22)            91.949          calculate D2E/DX2 analytically  !
 ! A28   A(17,16,26)           113.2078         calculate D2E/DX2 analytically  !
 ! A29   A(17,16,28)           123.724          calculate D2E/DX2 analytically  !
 ! A30   A(26,16,28)           123.0225         calculate D2E/DX2 analytically  !
 ! A31   A(16,17,18)           113.6075         calculate D2E/DX2 analytically  !
 ! A32   A(16,17,22)           108.8893         calculate D2E/DX2 analytically  !
 ! A33   A(16,17,23)           104.5859         calculate D2E/DX2 analytically  !
 ! A34   A(18,17,22)           112.9885         calculate D2E/DX2 analytically  !
 ! A35   A(18,17,23)           109.3943         calculate D2E/DX2 analytically  !
 ! A36   A(22,17,23)           106.8306         calculate D2E/DX2 analytically  !
 ! A37   A(17,18,19)           111.1913         calculate D2E/DX2 analytically  !
 ! A38   A(17,18,20)           109.3554         calculate D2E/DX2 analytically  !
 ! A39   A(17,18,21)           110.5697         calculate D2E/DX2 analytically  !
 ! A40   A(19,18,20)           108.6463         calculate D2E/DX2 analytically  !
 ! A41   A(19,18,21)           108.55           calculate D2E/DX2 analytically  !
 ! A42   A(20,18,21)           108.4636         calculate D2E/DX2 analytically  !
 ! A43   A(14,22,17)           113.6672         calculate D2E/DX2 analytically  !
 ! A44   A(14,22,24)           111.0637         calculate D2E/DX2 analytically  !
 ! A45   A(14,22,25)           108.1466         calculate D2E/DX2 analytically  !
 ! A46   A(17,22,24)           109.4889         calculate D2E/DX2 analytically  !
 ! A47   A(17,22,25)           108.4403         calculate D2E/DX2 analytically  !
 ! A48   A(24,22,25)           105.6816         calculate D2E/DX2 analytically  !
 ! A49   A(16,26,27)           109.8586         calculate D2E/DX2 analytically  !
 ! A50   L(7,14,15,22,-1)      188.831          calculate D2E/DX2 analytically  !
 ! A51   L(13,14,22,15,-1)     185.0116         calculate D2E/DX2 analytically  !
 ! A52   L(7,14,15,22,-2)      181.0587         calculate D2E/DX2 analytically  !
 ! A53   L(13,14,22,15,-2)     189.3982         calculate D2E/DX2 analytically  !
 ! D1    D(11,1,2,3)           -40.4903         calculate D2E/DX2 analytically  !
 ! D2    D(11,1,2,7)          -166.8751         calculate D2E/DX2 analytically  !
 ! D3    D(11,1,2,8)            79.4551         calculate D2E/DX2 analytically  !
 ! D4    D(13,1,2,3)           141.4475         calculate D2E/DX2 analytically  !
 ! D5    D(13,1,2,7)            15.0627         calculate D2E/DX2 analytically  !
 ! D6    D(13,1,2,8)           -98.6071         calculate D2E/DX2 analytically  !
 ! D7    D(2,1,11,12)            2.2653         calculate D2E/DX2 analytically  !
 ! D8    D(13,1,11,12)        -179.6252         calculate D2E/DX2 analytically  !
 ! D9    D(2,1,13,14)            5.2196         calculate D2E/DX2 analytically  !
 ! D10   D(11,1,13,14)        -172.8796         calculate D2E/DX2 analytically  !
 ! D11   D(1,2,3,4)           -177.2771         calculate D2E/DX2 analytically  !
 ! D12   D(1,2,3,5)             64.9153         calculate D2E/DX2 analytically  !
 ! D13   D(1,2,3,6)            -57.4372         calculate D2E/DX2 analytically  !
 ! D14   D(7,2,3,4)            -54.4812         calculate D2E/DX2 analytically  !
 ! D15   D(7,2,3,5)           -172.2888         calculate D2E/DX2 analytically  !
 ! D16   D(7,2,3,6)             65.3587         calculate D2E/DX2 analytically  !
 ! D17   D(8,2,3,4)             65.357          calculate D2E/DX2 analytically  !
 ! D18   D(8,2,3,5)            -52.4506         calculate D2E/DX2 analytically  !
 ! D19   D(8,2,3,6)           -174.8031         calculate D2E/DX2 analytically  !
 ! D20   D(1,2,7,9)           -154.7031         calculate D2E/DX2 analytically  !
 ! D21   D(1,2,7,10)            88.3767         calculate D2E/DX2 analytically  !
 ! D22   D(1,2,7,14)           -27.1577         calculate D2E/DX2 analytically  !
 ! D23   D(3,2,7,9)             78.3559         calculate D2E/DX2 analytically  !
 ! D24   D(3,2,7,10)           -38.5644         calculate D2E/DX2 analytically  !
 ! D25   D(3,2,7,14)          -154.0988         calculate D2E/DX2 analytically  !
 ! D26   D(8,2,7,9)            -42.6923         calculate D2E/DX2 analytically  !
 ! D27   D(8,2,7,10)          -159.6125         calculate D2E/DX2 analytically  !
 ! D28   D(8,2,7,14)            84.8531         calculate D2E/DX2 analytically  !
 ! D29   D(2,7,14,13)           24.2059         calculate D2E/DX2 analytically  !
 ! D30   D(2,7,14,22)         -146.1185         calculate D2E/DX2 analytically  !
 ! D31   D(9,7,14,13)          148.5966         calculate D2E/DX2 analytically  !
 ! D32   D(9,7,14,22)          -21.7278         calculate D2E/DX2 analytically  !
 ! D33   D(10,7,14,13)         -94.7808         calculate D2E/DX2 analytically  !
 ! D34   D(10,7,14,22)          94.8949         calculate D2E/DX2 analytically  !
 ! D35   D(1,13,14,7)          -16.5814         calculate D2E/DX2 analytically  !
 ! D36   D(1,13,14,15)         165.9441         calculate D2E/DX2 analytically  !
 ! D37   D(1,13,22,17)          94.8529         calculate D2E/DX2 analytically  !
 ! D38   D(1,13,22,24)         -25.6282         calculate D2E/DX2 analytically  !
 ! D39   D(1,13,22,25)        -143.3803         calculate D2E/DX2 analytically  !
 ! D40   D(7,14,22,17)         113.197          calculate D2E/DX2 analytically  !
 ! D41   D(7,14,22,24)         -10.7997         calculate D2E/DX2 analytically  !
 ! D42   D(7,14,22,25)        -126.3329         calculate D2E/DX2 analytically  !
 ! D43   D(15,14,22,17)        -67.8617         calculate D2E/DX2 analytically  !
 ! D44   D(15,14,22,24)        168.1416         calculate D2E/DX2 analytically  !
 ! D45   D(15,14,22,25)         52.6084         calculate D2E/DX2 analytically  !
 ! D46   D(26,16,17,18)        -40.3789         calculate D2E/DX2 analytically  !
 ! D47   D(26,16,17,22)       -167.2501         calculate D2E/DX2 analytically  !
 ! D48   D(26,16,17,23)         78.8429         calculate D2E/DX2 analytically  !
 ! D49   D(28,16,17,18)        142.0173         calculate D2E/DX2 analytically  !
 ! D50   D(28,16,17,22)         15.146          calculate D2E/DX2 analytically  !
 ! D51   D(28,16,17,23)        -98.761          calculate D2E/DX2 analytically  !
 ! D52   D(17,16,26,27)       -176.6049         calculate D2E/DX2 analytically  !
 ! D53   D(28,16,26,27)          1.0182         calculate D2E/DX2 analytically  !
 ! D54   D(16,17,18,19)        -61.5815         calculate D2E/DX2 analytically  !
 ! D55   D(16,17,18,20)        178.4419         calculate D2E/DX2 analytically  !
 ! D56   D(16,17,18,21)         59.0778         calculate D2E/DX2 analytically  !
 ! D57   D(22,17,18,19)         63.1129         calculate D2E/DX2 analytically  !
 ! D58   D(22,17,18,20)        -56.8637         calculate D2E/DX2 analytically  !
 ! D59   D(22,17,18,21)       -176.2278         calculate D2E/DX2 analytically  !
 ! D60   D(23,17,18,19)       -178.0192         calculate D2E/DX2 analytically  !
 ! D61   D(23,17,18,20)         62.0042         calculate D2E/DX2 analytically  !
 ! D62   D(23,17,18,21)        -57.3599         calculate D2E/DX2 analytically  !
 ! D63   D(16,17,22,14)        -35.6568         calculate D2E/DX2 analytically  !
 ! D64   D(16,17,22,24)         89.1889         calculate D2E/DX2 analytically  !
 ! D65   D(16,17,22,25)       -155.9613         calculate D2E/DX2 analytically  !
 ! D66   D(18,17,22,14)       -162.8812         calculate D2E/DX2 analytically  !
 ! D67   D(18,17,22,24)        -38.0354         calculate D2E/DX2 analytically  !
 ! D68   D(18,17,22,25)         76.8143         calculate D2E/DX2 analytically  !
 ! D69   D(23,17,22,14)         76.775          calculate D2E/DX2 analytically  !
 ! D70   D(23,17,22,24)       -158.3793         calculate D2E/DX2 analytically  !
 ! D71   D(23,17,22,25)        -43.5296         calculate D2E/DX2 analytically  !
 --------------------------------------------------------------------------------
 Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06
 Number of steps in this run=    162 maximum allowed number of steps=    168.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Fri Jul  2 11:34:04 2021, MaxMem=  4294967296 cpu:         0.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.371470   -0.651330   -0.635500
      2          6           0       -1.801290   -1.931000   -0.061550
      3          6           0       -2.846070   -2.895970    0.486480
      4          1           0       -2.338700   -3.752890    0.915310
      5          1           0       -3.498770   -3.276360   -0.293550
      6          1           0       -3.453050   -2.429830    1.256540
      7          7           0       -0.793120   -1.537060    0.928610
      8          1           0       -1.274720   -2.399630   -0.891320
      9          1           0       -0.119880   -2.281730    1.027060
     10          1           0       -1.224020   -1.410820    1.835950
     11          8           0       -3.458910   -0.675630   -1.349620
     12          1           0       -3.850790   -1.548000   -1.431740
     13          8           0       -1.806260    0.418400   -0.470280
     14         29           0        0.019540    0.310300    0.477260
     15         17           0        0.589800    2.457880   -0.109630
     16          6           0        2.325610   -0.721160   -1.133350
     17          6           0        2.934110   -0.115520    0.113840
     18          6           0        4.222180   -0.795960    0.555960
     19          1           0        4.050380   -1.840330    0.801560
     20          1           0        4.611510   -0.292530    1.434550
     21          1           0        4.968200   -0.744460   -0.227740
     22          7           0        1.911380   -0.076680    1.172780
     23          1           0        3.145500    0.916160   -0.157780
     24          1           0        1.936030   -0.940990    1.697590
     25          1           0        2.159470    0.649050    1.830130
     26          8           0        3.219140   -1.042510   -2.042010
     27          1           0        2.778470   -1.372140   -2.831690
     28          8           0        1.135150   -0.856460   -1.302380
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.513961   0.000000
     3  C    2.553917   1.524162   0.000000
     4  H    3.467818   2.135965   1.084265   0.000000
     5  H    2.877241   2.178361   1.085892   1.741891   0.000000
     6  H    2.812951   2.171291   1.085681   1.763151   1.766772
     7  N    2.392101   1.466974   2.501343   2.701647   3.440840
     8  H    2.079629   1.088765   2.147982   2.495451   2.464221
     9  H    3.239131   2.033525   2.846336   2.664575   3.761675
    10  H    2.828698   2.050447   2.580269   2.752341   3.631735
    11  O    1.301185   2.445973   2.945632   3.981747   2.807253
    12  H    1.904312   2.494907   2.550697   3.557612   2.099196
    13  O    1.221099   2.384694   3.603005   4.427529   4.067810
    14  Cu   2.807115   2.937544   4.300229   4.718336   5.082990
    15  Cl   4.325835   4.998189   6.389386   6.942642   7.044980
    16  C    4.723906   4.432129   5.839514   5.928253   6.415428
    17  C    5.384959   5.074519   6.424970   6.455644   7.179054
    18  C    6.701993   6.160505   7.373942   7.205395   8.153963
    19  H    6.687228   5.915676   6.983887   6.670170   7.762159
    20  H    7.292178   6.785787   7.955642   7.781332   8.812844
    21  H    7.351578   6.874699   8.136456   7.984235   8.837671
    22  N    4.684325   4.329664   5.572498   5.625299   6.454285
    23  H    5.755189   5.708442   7.130660   7.282033   7.857607
    24  H    4.907318   4.247617   5.306337   5.176105   6.241446
    25  H    5.319750   5.091437   6.279171   6.359835   7.206562
    26  O    5.778080   5.469584   6.827543   6.854304   7.292291
    27  H    5.644883   5.381468   6.705800   6.774467   7.033630
    28  O    3.575359   3.364071   4.817648   5.037369   5.324178
                    6          7          8          9         10
     6  H    0.000000
     7  N    2.824855   0.000000
     8  H    3.059303   2.070775   0.000000
     9  H    3.344341   1.008701   2.242262   0.000000
    10  H    2.518466   1.012362   2.901434   1.622317   0.000000
    11  O    3.141548   3.610932   2.820089   4.401964   3.960189
    12  H    2.857039   3.862734   2.766489   4.528106   4.194823
    13  O    3.715675   2.609055   2.898466   3.518040   3.000624
    14  Cu   4.491600   2.068060   3.300279   2.653363   2.520860
    15  Cl   6.488510   4.353155   5.261452   4.925405   4.694898
    16  C    6.482595   3.826728   3.979726   3.617067   4.678915
    17  C    6.888948   4.071470   4.893031   3.853997   4.683323
    18  C    7.878420   5.083437   5.906123   4.613343   5.628279
    19  H    7.540290   4.854648   5.615634   4.199613   5.392007
    20  H    8.344871   5.569098   6.670626   5.148691   5.955259
    21  H    8.715561   5.929432   6.492609   5.461344   6.560979
    22  N    5.858450   3.083285   4.450600   3.001582   3.471377
    23  H    7.532384   4.765633   5.574127   4.721552   5.336900
    24  H    5.608329   2.897394   4.374814   2.544398   3.197780
    25  H    6.427199   3.782804   5.338015   3.798662   3.961200
    26  O    7.571209   5.016711   4.833285   4.701480   5.908967
    27  H    7.527561   5.188768   4.609677   4.910981   6.148844
    28  O    5.484081   3.026344   2.890989   3.005459   3.965112
                   11         12         13         14         15
    11  O    0.000000
    12  H    0.959866   0.000000
    13  O    2.168269   2.995202   0.000000
    14  Cu   4.050822   4.698618   2.059870   0.000000
    15  Cl   5.267686   6.124858   3.167120   2.298203   0.000000
    16  C    5.788741   6.238639   4.337120   2.995986   3.763952
    17  C    6.582260   7.104624   4.805973   2.967847   3.488283
    18  C    7.914850   8.348015   6.234575   4.346514   4.921856
    19  H    7.897692   8.215934   6.404660   4.580180   5.592896
    20  H    8.545762   9.022325   6.732130   4.729270   5.111105
    21  H    8.501737   8.936995   6.877818   5.108696   5.425801
    22  N    5.963326   6.492373   4.094581   2.052452   3.132913
    23  H    6.897283   7.526163   4.986517   3.246840   2.985100
    24  H    6.201716   6.606698   4.533468   2.593813   4.078075
    25  H    6.590279   7.182621   4.590436   2.554273   3.081947
    26  O    6.723865   7.114201   5.464361   4.291184   4.785421
    27  H    6.448765   6.777749   5.459124   4.625089   5.183526
    28  O    4.597860   5.035331   3.312031   2.402714   3.564395
                   16         17         18         19         20
    16  C    0.000000
    17  C    1.514119   0.000000
    18  C    2.540933   1.522364   0.000000
    19  H    2.823340   2.166561   1.086528   0.000000
    20  H    3.464560   2.142260   1.084869   1.763867   0.000000
    21  H    2.793556   2.156331   1.083228   1.761472   1.759169
    22  N    2.430057   1.472698   2.497524   2.797068   2.721363
    23  H    2.074795   1.087578   2.144766   3.055712   2.479038
    24  H    2.866063   2.045930   2.559460   2.466203   2.765481
    25  H    3.269142   2.032310   2.822470   3.290974   2.656230
    26  O    1.314277   2.363946   2.795769   3.068121   3.819376
    27  H    1.874357   3.206160   3.727258   3.877817   4.767221
    28  O    1.209989   2.406435   3.603726   3.727349   4.460256
                   21         22         23         24         25
    21  H    0.000000
    22  N    3.428051   0.000000
    23  H    2.466736   2.068616   0.000000
    24  H    3.597162   1.011467   2.890367   0.000000
    25  H    3.750422   1.010120   2.235037   1.611124   0.000000
    26  O    2.537641   3.602491   2.718848   3.954907   4.356345
    27  H    3.459690   4.297190   3.538477   4.627091   5.118685
    28  O    3.982420   2.708691   2.914412   3.106183   3.623315
                   26         27         28
    26  O    0.000000
    27  H    0.962518   0.000000
    28  O    2.219162   2.303305   0.000000
 Stoichiometry    C6H14ClCuN2O4(1+,2)
 Framework group  C1[X(C6H14ClCuN2O4)]
 Deg. of freedom    78
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        2.629017    0.166592    0.539683
      2          6           0        2.343068   -1.160413   -0.130669
      3          6           0        3.567451   -1.837512   -0.735230
      4          1           0        3.253107   -2.749747   -1.229847
      5          1           0        4.290204   -2.125018    0.022483
      6          1           0        4.056891   -1.197931   -1.463301
      7          7           0        1.269163   -0.920482   -1.100809
      8          1           0        1.932998   -1.789552    0.657642
      9          1           0        0.770379   -1.782724   -1.259650
     10          1           0        1.658663   -0.639736   -1.992072
     11          8           0        3.699925    0.323685    1.261874
     12          1           0        4.269781   -0.448359    1.285424
     13          8           0        1.847215    1.099869    0.445543
     14         29           0        0.082251    0.672857   -0.526890
     15         17           0       -0.931456    2.600677    0.206352
     16          6           0       -1.941870   -0.941467    0.980699
     17          6           0       -2.671910   -0.391268   -0.226312
     18          6           0       -3.786689   -1.297489   -0.729923
     19          1           0       -3.396602   -2.260424   -1.047934
     20          1           0       -4.278980   -0.826689   -1.574280
     21          1           0       -4.522639   -1.463490    0.047384
     22          7           0       -1.686328   -0.058194   -1.268679
     23          1           0       -3.097828    0.548960    0.116314
     24          1           0       -1.528021   -0.867501   -1.854363
     25          1           0       -2.087142    0.643353   -1.874915
     26          8           0       -2.741527   -1.511272    1.854309
     27          1           0       -2.236705   -1.795348    2.623007
     28          8           0       -0.749224   -0.831046    1.152383
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.7349926      0.3450502      0.2953898
 Leave Link  202 at Fri Jul  2 11:34:04 2021, MaxMem=  4294967296 cpu:         1.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l301.exe)
 Standard basis: 6-31++G(d,p) (6D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   387 symmetry adapted cartesian basis functions of A   symmetry.
 There are   384 symmetry adapted basis functions of A   symmetry.
   384 basis functions,   669 primitive gaussians,   387 cartesian basis functions
    71 alpha electrons       70 beta electrons
       nuclear repulsion energy      1564.7820831032 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   28 NActive=   28 NUniq=   28 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   28.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      28
 GePol: Total number of spheres                      =      28
 GePol: Number of exposed spheres                    =      28 (100.00%)
 GePol: Number of points                             =    2135
 GePol: Average weight of points                     =       0.14
 GePol: Minimum weight of points                     =   0.59D-09
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     138
 GePol: Fraction of low-weight points (<1% of avg)   =       6.46%
 GePol: Cavity surface area                          =    290.843 Ang**2
 GePol: Cavity volume                                =    305.420 Ang**3
 Leave Link  301 at Fri Jul  2 11:34:04 2021, MaxMem=  4294967296 cpu:         1.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   384 RedAO= T EigKep=  1.89D-06  NBF=   384
 NBsUse=   383 1.00D-06 EigRej=  9.46D-07 NBFU=   383
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   383   383   383   383   383 MxSgAt=    28 MxSgA2=    28.
 Leave Link  302 at Fri Jul  2 11:34:05 2021, MaxMem=  4294967296 cpu:         6.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Fri Jul  2 11:34:05 2021, MaxMem=  4294967296 cpu:         2.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l401.exe)
 ExpMin= 1.22D-02 ExpMax= 7.68D+04 ExpMxC= 1.15D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Harris En= -2748.05477335841    
 JPrj=0 DoOrth=F DoCkMO=F.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7500 S= 0.5000
 Leave Link  401 at Fri Jul  2 11:34:07 2021, MaxMem=  4294967296 cpu:        30.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=      476945 IEndB=      476945 NGot=  4294967296 MDV=  4294657148
 LenX=  4294657148 LenY=  4294506938
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 880000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    13674675.
 Iteration    1 A*A^-1 deviation from unit magnitude is 6.88D-15 for   2122.
 Iteration    1 A*A^-1 deviation from orthogonality  is 4.96D-15 for   1771    170.
 Iteration    1 A^-1*A deviation from unit magnitude is 7.11D-15 for   2122.
 Iteration    1 A^-1*A deviation from orthogonality  is 9.53D-13 for   1865   1830.
 E= -2744.99545960203    
 DIIS: error= 8.78D-02 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2744.99545960203     IErMin= 1 ErrMin= 8.78D-02
 ErrMax= 8.78D-02  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.01D+01 BMatP= 2.01D+01
 IDIUse=3 WtCom= 1.22D-01 WtEn= 8.78D-01
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=    -0.938 Goal=   None    Shift=    0.000
 Gap=     1.696 Goal=   None    Shift=    0.000
 GapD=   -0.938 DampG=0.250 DampE=0.250 DampFc=0.1250 IDamp=-1.
 Damping current iteration by 1.25D-01
 RMSDP=1.54D+00 MaxDP=2.03D+02              OVMax= 9.21D-01

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  9.07D-02    CP:  2.06D+00
 E= -2745.73991516823     Delta-E=       -0.744455566193 Rises=F Damp=T
 DIIS: error= 5.44D-02 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -2745.73991516823     IErMin= 2 ErrMin= 5.44D-02
 ErrMax= 5.44D-02  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.57D+00 BMatP= 2.01D+01
 IDIUse=3 WtCom= 4.56D-01 WtEn= 5.44D-01
 Coeff-Com: -0.177D+01 0.277D+01
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:     -0.809D+00 0.181D+01
 Gap=     0.294 Goal=   None    Shift=    0.000
 Gap=     0.019 Goal=   None    Shift=    0.000
 RMSDP=1.47D-01 MaxDP=1.65D+01 DE=-7.44D-01 OVMax= 5.90D-01

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  4.65D-02    CP:  2.56D+00  2.25D+00
 E= -2745.65076198904     Delta-E=        0.089153179186 Rises=F Damp=F
 DIIS: error= 9.58D-02 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 2 EnMin= -2745.73991516823     IErMin= 2 ErrMin= 5.44D-02
 ErrMax= 9.58D-02  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.66D+01 BMatP= 8.57D+00
 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00
 EnCoef did   100 forward-backward iterations
 Coeff-En:   0.429D+00 0.201D-01 0.550D+00
 Coeff:      0.429D+00 0.201D-01 0.550D+00
 Gap=     0.279 Goal=   None    Shift=    0.000
 Gap=     0.064 Goal=   None    Shift=    0.000
 RMSDP=3.36D-01 MaxDP=4.29D+01 DE= 8.92D-02 OVMax= 5.39D-01

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  1.74D-02    CP:  7.72D-01  3.47D-01  3.83D-01
 E= -2747.54619368853     Delta-E=       -1.895431699493 Rises=F Damp=F
 DIIS: error= 1.10D-02 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2747.54619368853     IErMin= 4 ErrMin= 1.10D-02
 ErrMax= 1.10D-02  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.97D-01 BMatP= 8.57D+00
 IDIUse=3 WtCom= 8.90D-01 WtEn= 1.10D-01
 Coeff-Com: -0.365D+00 0.544D+00 0.412D-01 0.780D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.325D+00 0.485D+00 0.367D-01 0.804D+00
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.221 Goal=   None    Shift=    0.000
 RMSDP=8.95D-03 MaxDP=1.35D+00 DE=-1.90D+00 OVMax= 9.00D-02

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  7.13D-03    CP:  7.49D-01  3.82D-01  4.36D-01  9.58D-01
 E= -2747.57170353869     Delta-E=       -0.025509850161 Rises=F Damp=F
 DIIS: error= 5.63D-03 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2747.57170353869     IErMin= 5 ErrMin= 5.63D-03
 ErrMax= 5.63D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.35D-02 BMatP= 1.97D-01
 IDIUse=3 WtCom= 9.44D-01 WtEn= 5.63D-02
 Coeff-Com: -0.109D+00 0.154D+00 0.903D-03 0.415D+00 0.538D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.103D+00 0.146D+00 0.852D-03 0.392D+00 0.564D+00
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.268 Goal=   None    Shift=    0.000
 RMSDP=4.04D-03 MaxDP=4.86D-01 DE=-2.55D-02 OVMax= 3.94D-02

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  2.71D-03    CP:  7.59D-01  3.67D-01  4.19D-01  1.05D+00  1.18D+00
 E= -2747.58510672176     Delta-E=       -0.013403183064 Rises=F Damp=F
 DIIS: error= 1.21D-03 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2747.58510672176     IErMin= 6 ErrMin= 1.21D-03
 ErrMax= 1.21D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.80D-03 BMatP= 8.35D-02
 IDIUse=3 WtCom= 9.88D-01 WtEn= 1.21D-02
 Coeff-Com: -0.167D-02-0.851D-03 0.311D-02 0.445D-02 0.151D+00 0.844D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.165D-02-0.840D-03 0.307D-02 0.440D-02 0.149D+00 0.846D+00
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.284 Goal=   None    Shift=    0.000
 RMSDP=5.88D-03 MaxDP=7.98D-01 DE=-1.34D-02 OVMax= 2.23D-02

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  1.04D-03    CP:  7.87D-01  4.03D-01  4.43D-01  1.04D+00  1.32D+00
                    CP:  1.40D+00
 E= -2747.58771931702     Delta-E=       -0.002612595263 Rises=F Damp=F
 DIIS: error= 7.37D-04 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2747.58771931702     IErMin= 7 ErrMin= 7.37D-04
 ErrMax= 7.37D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.03D-03 BMatP= 7.80D-03
 IDIUse=3 WtCom= 9.93D-01 WtEn= 7.37D-03
 Coeff-Com: -0.223D-02 0.338D-03 0.558D-02-0.888D-01-0.727D-01 0.332D+00
 Coeff-Com:  0.826D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.100D+01
 Coeff:     -0.222D-02 0.336D-03 0.554D-02-0.881D-01-0.721D-01 0.330D+00
 Coeff:      0.827D+00
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=3.04D-03 MaxDP=3.65D-01 DE=-2.61D-03 OVMax= 1.61D-02

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  4.09D-04    CP:  8.00D-01  4.23D-01  4.59D-01  1.02D+00  1.36D+00
                    CP:  1.53D+00  1.32D+00
 E= -2747.58868221167     Delta-E=       -0.000962894655 Rises=F Damp=F
 DIIS: error= 2.68D-04 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2747.58868221167     IErMin= 8 ErrMin= 2.68D-04
 ErrMax= 2.68D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.42D-04 BMatP= 3.03D-03
 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.68D-03
 Coeff-Com: -0.657D-02 0.834D-02 0.327D-02-0.146D-01-0.360D-01-0.738D-01
 Coeff-Com:  0.232D+00 0.887D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:     -0.655D-02 0.832D-02 0.326D-02-0.146D-01-0.359D-01-0.736D-01
 Coeff:      0.232D+00 0.888D+00
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=1.18D-03 MaxDP=1.53D-01 DE=-9.63D-04 OVMax= 8.18D-03

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  2.34D-04    CP:  8.05D-01  4.31D-01  4.65D-01  1.02D+00  1.33D+00
                    CP:  1.51D+00  1.38D+00  1.30D+00
 E= -2747.58884731508     Delta-E=       -0.000165103405 Rises=F Damp=F
 DIIS: error= 1.18D-04 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2747.58884731508     IErMin= 9 ErrMin= 1.18D-04
 ErrMax= 1.18D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.12D-04 BMatP= 4.42D-04
 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.18D-03
 Coeff-Com: -0.279D-02 0.372D-02 0.139D-02 0.108D-01-0.165D-02-0.972D-01
 Coeff-Com: -0.498D-01 0.398D+00 0.737D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.279D-02 0.371D-02 0.139D-02 0.108D-01-0.165D-02-0.970D-01
 Coeff:     -0.497D-01 0.398D+00 0.737D+00
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.298 Goal=   None    Shift=    0.000
 RMSDP=5.54D-04 MaxDP=8.19D-02 DE=-1.65D-04 OVMax= 3.61D-03

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  7.86D-05    CP:  8.07D-01  4.34D-01  4.68D-01  1.01D+00  1.30D+00
                    CP:  1.48D+00  1.37D+00  1.45D+00  1.64D+00
 E= -2747.58888290516     Delta-E=       -0.000035590075 Rises=F Damp=F
 DIIS: error= 7.73D-05 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2747.58888290516     IErMin=10 ErrMin= 7.73D-05
 ErrMax= 7.73D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.98D-05 BMatP= 1.12D-04
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.374D-04-0.181D-03 0.124D-03 0.340D-02 0.677D-02-0.372D-02
 Coeff-Com: -0.577D-01-0.103D+00 0.122D+00 0.103D+01
 Coeff:      0.374D-04-0.181D-03 0.124D-03 0.340D-02 0.677D-02-0.372D-02
 Coeff:     -0.577D-01-0.103D+00 0.122D+00 0.103D+01
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.298 Goal=   None    Shift=    0.000
 RMSDP=4.34D-04 MaxDP=6.92D-02 DE=-3.56D-05 OVMax= 1.84D-03

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  5.41D-05    CP:  8.09D-01  4.36D-01  4.70D-01  1.01D+00  1.27D+00
                    CP:  1.44D+00  1.33D+00  1.60D+00  2.20D+00  1.65D+00
 E= -2747.58889001104     Delta-E=       -0.000007105882 Rises=F Damp=F
 DIIS: error= 2.13D-05 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2747.58889001104     IErMin=11 ErrMin= 2.13D-05
 ErrMax= 2.13D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.55D-06 BMatP= 1.98D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.879D-04-0.157D-03-0.465D-04-0.277D-04 0.268D-02 0.945D-02
 Coeff-Com: -0.120D-01-0.710D-01-0.510D-01 0.301D+00 0.821D+00
 Coeff:      0.879D-04-0.157D-03-0.465D-04-0.277D-04 0.268D-02 0.945D-02
 Coeff:     -0.120D-01-0.710D-01-0.510D-01 0.301D+00 0.821D+00
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.298 Goal=   None    Shift=    0.000
 RMSDP=9.57D-05 MaxDP=1.16D-02 DE=-7.11D-06 OVMax= 4.74D-04

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  1.28D-05    CP:  8.09D-01  4.37D-01  4.70D-01  1.01D+00  1.26D+00
                    CP:  1.43D+00  1.31D+00  1.63D+00  2.37D+00  1.94D+00
                    CP:  1.16D+00
 E= -2747.58889094774     Delta-E=       -0.000000936699 Rises=F Damp=F
 DIIS: error= 1.83D-05 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2747.58889094774     IErMin=12 ErrMin= 1.83D-05
 ErrMax= 1.83D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.61D-07 BMatP= 1.55D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.790D-05 0.287D-04-0.401D-04-0.584D-03-0.391D-03 0.350D-02
 Coeff-Com:  0.716D-02-0.706D-03-0.389D-01-0.981D-01 0.263D+00 0.866D+00
 Coeff:     -0.790D-05 0.287D-04-0.401D-04-0.584D-03-0.391D-03 0.350D-02
 Coeff:      0.716D-02-0.706D-03-0.389D-01-0.981D-01 0.263D+00 0.866D+00
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.298 Goal=   None    Shift=    0.000
 RMSDP=3.69D-05 MaxDP=4.86D-03 DE=-9.37D-07 OVMax= 4.79D-04

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  4.81D-06    CP:  8.09D-01  4.37D-01  4.70D-01  1.01D+00  1.25D+00
                    CP:  1.43D+00  1.30D+00  1.63D+00  2.43D+00  2.05D+00
                    CP:  1.30D+00  1.35D+00
 E= -2747.58889147618     Delta-E=       -0.000000528443 Rises=F Damp=F
 DIIS: error= 1.56D-05 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2747.58889147618     IErMin=13 ErrMin= 1.56D-05
 ErrMax= 1.56D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.01D-07 BMatP= 4.61D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.609D-04-0.638D-04-0.865D-05-0.175D-03-0.113D-02-0.165D-02
 Coeff-Com:  0.744D-02 0.244D-01 0.104D-02-0.144D+00-0.153D+00 0.383D+00
 Coeff-Com:  0.884D+00
 Coeff:      0.609D-04-0.638D-04-0.865D-05-0.175D-03-0.113D-02-0.165D-02
 Coeff:      0.744D-02 0.244D-01 0.104D-02-0.144D+00-0.153D+00 0.383D+00
 Coeff:      0.884D+00
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.298 Goal=   None    Shift=    0.000
 RMSDP=1.31D-05 MaxDP=1.39D-03 DE=-5.28D-07 OVMax= 5.06D-04

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  3.42D-06    CP:  8.09D-01  4.37D-01  4.70D-01  1.01D+00  1.25D+00
                    CP:  1.42D+00  1.30D+00  1.64D+00  2.45D+00  2.10D+00
                    CP:  1.37D+00  1.64D+00  1.60D+00
 E= -2747.58889191950     Delta-E=       -0.000000443324 Rises=F Damp=F
 DIIS: error= 1.34D-05 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -2747.58889191950     IErMin=14 ErrMin= 1.34D-05
 ErrMax= 1.34D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.58D-07 BMatP= 3.01D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.192D-04 0.263D-04 0.186D-04 0.353D-03 0.294D-03-0.196D-02
 Coeff-Com: -0.478D-02-0.271D-02 0.231D-01 0.669D-01-0.167D+00-0.586D+00
 Coeff-Com: -0.522D-02 0.168D+01
 Coeff:     -0.192D-04 0.263D-04 0.186D-04 0.353D-03 0.294D-03-0.196D-02
 Coeff:     -0.478D-02-0.271D-02 0.231D-01 0.669D-01-0.167D+00-0.586D+00
 Coeff:     -0.522D-02 0.168D+01
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.298 Goal=   None    Shift=    0.000
 RMSDP=1.12D-05 MaxDP=9.53D-04 DE=-4.43D-07 OVMax= 9.11D-04

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  3.48D-06    CP:  8.09D-01  4.37D-01  4.70D-01  1.01D+00  1.25D+00
                    CP:  1.42D+00  1.30D+00  1.65D+00  2.46D+00  2.10D+00
                    CP:  1.38D+00  1.99D+00  2.71D+00  2.69D+00
 E= -2747.58889250793     Delta-E=       -0.000000588429 Rises=F Damp=F
 DIIS: error= 9.08D-06 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -2747.58889250793     IErMin=15 ErrMin= 9.08D-06
 ErrMax= 9.08D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.07D-08 BMatP= 1.58D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.800D-04 0.909D-04 0.185D-04 0.180D-03 0.101D-02 0.984D-03
 Coeff-Com: -0.723D-02-0.210D-01 0.312D-02 0.130D+00 0.918D-01-0.417D+00
 Coeff-Com: -0.705D+00 0.270D+00 0.165D+01
 Coeff:     -0.800D-04 0.909D-04 0.185D-04 0.180D-03 0.101D-02 0.984D-03
 Coeff:     -0.723D-02-0.210D-01 0.312D-02 0.130D+00 0.918D-01-0.417D+00
 Coeff:     -0.705D+00 0.270D+00 0.165D+01
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.298 Goal=   None    Shift=    0.000
 RMSDP=2.40D-05 MaxDP=3.49D-03 DE=-5.88D-07 OVMax= 1.12D-03

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  8.70D-06    CP:  8.09D-01  4.37D-01  4.70D-01  1.01D+00  1.26D+00
                    CP:  1.43D+00  1.31D+00  1.65D+00  2.44D+00  2.06D+00
                    CP:  1.35D+00  2.24D+00  3.00D+00  3.00D+00  2.23D+00
 E= -2747.58889292341     Delta-E=       -0.000000415482 Rises=F Damp=F
 DIIS: error= 3.75D-06 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -2747.58889292341     IErMin=16 ErrMin= 3.75D-06
 ErrMax= 3.75D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.12D-08 BMatP= 8.07D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.417D-05-0.169D-04 0.404D-05-0.341D-04 0.203D-03 0.785D-03
 Coeff-Com: -0.779D-03-0.470D-02-0.571D-02 0.183D-01 0.841D-01 0.819D-01
 Coeff-Com: -0.213D+00-0.555D+00 0.506D+00 0.109D+01
 Coeff:      0.417D-05-0.169D-04 0.404D-05-0.341D-04 0.203D-03 0.785D-03
 Coeff:     -0.779D-03-0.470D-02-0.571D-02 0.183D-01 0.841D-01 0.819D-01
 Coeff:     -0.213D+00-0.555D+00 0.506D+00 0.109D+01
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.298 Goal=   None    Shift=    0.000
 RMSDP=1.31D-05 MaxDP=1.72D-03 DE=-4.15D-07 OVMax= 5.65D-04

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  1.27D-06    CP:  8.09D-01  4.37D-01  4.70D-01  1.01D+00  1.26D+00
                    CP:  1.43D+00  1.31D+00  1.65D+00  2.43D+00  2.04D+00
                    CP:  1.33D+00  2.34D+00  3.00D+00  3.00D+00  2.95D+00
                    CP:  1.56D+00
 E= -2747.58889300420     Delta-E=       -0.000000080785 Rises=F Damp=F
 DIIS: error= 1.10D-06 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -2747.58889300420     IErMin=17 ErrMin= 1.10D-06
 ErrMax= 1.10D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.38D-09 BMatP= 2.12D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.677D-05-0.593D-05-0.622D-05-0.476D-04-0.180D-03-0.872D-04
 Coeff-Com:  0.174D-02 0.468D-02-0.172D-02-0.292D-01-0.516D-02 0.134D+00
 Coeff-Com:  0.145D+00-0.211D+00-0.344D+00 0.282D+00 0.102D+01
 Coeff:      0.677D-05-0.593D-05-0.622D-05-0.476D-04-0.180D-03-0.872D-04
 Coeff:      0.174D-02 0.468D-02-0.172D-02-0.292D-01-0.516D-02 0.134D+00
 Coeff:      0.145D+00-0.211D+00-0.344D+00 0.282D+00 0.102D+01
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.298 Goal=   None    Shift=    0.000
 RMSDP=4.67D-06 MaxDP=6.80D-04 DE=-8.08D-08 OVMax= 1.83D-04

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  1.14D-06    CP:  8.09D-01  4.37D-01  4.70D-01  1.01D+00  1.26D+00
                    CP:  1.43D+00  1.31D+00  1.66D+00  2.43D+00  2.03D+00
                    CP:  1.32D+00  2.37D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.72D+00  1.43D+00
 E= -2747.58889301293     Delta-E=       -0.000000008728 Rises=F Damp=F
 DIIS: error= 3.28D-07 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=18 EnMin= -2747.58889301293     IErMin=18 ErrMin= 3.28D-07
 ErrMax= 3.28D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.99D-10 BMatP= 4.38D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.475D-05-0.385D-05-0.270D-05 0.425D-05-0.409D-04-0.677D-04
 Coeff-Com:  0.267D-03 0.793D-03 0.350D-03-0.443D-02-0.920D-02-0.209D-02
 Coeff-Com:  0.316D-01 0.691D-01-0.931D-01-0.149D+00 0.924D-01 0.106D+01
 Coeff:      0.475D-05-0.385D-05-0.270D-05 0.425D-05-0.409D-04-0.677D-04
 Coeff:      0.267D-03 0.793D-03 0.350D-03-0.443D-02-0.920D-02-0.209D-02
 Coeff:      0.316D-01 0.691D-01-0.931D-01-0.149D+00 0.924D-01 0.106D+01
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.298 Goal=   None    Shift=    0.000
 RMSDP=1.09D-06 MaxDP=1.37D-04 DE=-8.73D-09 OVMax= 3.54D-05

 Cycle  19  Pass 1  IDiag  1:
 RMSU=  2.44D-07    CP:  8.09D-01  4.37D-01  4.70D-01  1.01D+00  1.26D+00
                    CP:  1.43D+00  1.31D+00  1.66D+00  2.43D+00  2.03D+00
                    CP:  1.32D+00  2.39D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.75D+00  1.61D+00  1.19D+00
 E= -2747.58889301372     Delta-E=       -0.000000000791 Rises=F Damp=F
 DIIS: error= 1.98D-07 at cycle  19 NSaved=  19.
 NSaved=19 IEnMin=19 EnMin= -2747.58889301372     IErMin=19 ErrMin= 1.98D-07
 ErrMax= 1.98D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.63D-10 BMatP= 7.99D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.438D-05-0.630D-05 0.495D-06 0.444D-05 0.198D-04 0.278D-04
 Coeff-Com: -0.252D-03-0.815D-03 0.127D-03 0.429D-02-0.200D-03-0.249D-01
 Coeff-Com: -0.218D-01 0.553D-01 0.464D-01-0.913D-01-0.176D+00 0.234D+00
 Coeff-Com:  0.975D+00
 Coeff:      0.438D-05-0.630D-05 0.495D-06 0.444D-05 0.198D-04 0.278D-04
 Coeff:     -0.252D-03-0.815D-03 0.127D-03 0.429D-02-0.200D-03-0.249D-01
 Coeff:     -0.218D-01 0.553D-01 0.464D-01-0.913D-01-0.176D+00 0.234D+00
 Coeff:      0.975D+00
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.298 Goal=   None    Shift=    0.000
 RMSDP=6.54D-07 MaxDP=6.25D-05 DE=-7.91D-10 OVMax= 8.87D-06

 Cycle  20  Pass 1  IDiag  1:
 RMSU=  1.02D-07    CP:  8.09D-01  4.37D-01  4.70D-01  1.01D+00  1.26D+00
                    CP:  1.43D+00  1.31D+00  1.66D+00  2.43D+00  2.04D+00
                    CP:  1.32D+00  2.39D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.76D+00  1.65D+00  1.23D+00  1.48D+00
 E= -2747.58889301402     Delta-E=       -0.000000000304 Rises=F Damp=F
 DIIS: error= 1.54D-07 at cycle  20 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.58889301402     IErMin=20 ErrMin= 1.54D-07
 ErrMax= 1.54D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.23D-11 BMatP= 1.63D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.246D-05 0.286D-05 0.808D-06-0.110D-05 0.135D-04 0.195D-04
 Coeff-Com: -0.881D-04-0.271D-03-0.787D-04 0.128D-02 0.106D-02-0.340D-02
 Coeff-Com: -0.709D-02-0.206D-02 0.218D-01 0.797D-02-0.496D-01-0.163D+00
 Coeff-Com:  0.221D+00 0.973D+00
 Coeff:     -0.246D-05 0.286D-05 0.808D-06-0.110D-05 0.135D-04 0.195D-04
 Coeff:     -0.881D-04-0.271D-03-0.787D-04 0.128D-02 0.106D-02-0.340D-02
 Coeff:     -0.709D-02-0.206D-02 0.218D-01 0.797D-02-0.496D-01-0.163D+00
 Coeff:      0.221D+00 0.973D+00
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.298 Goal=   None    Shift=    0.000
 RMSDP=3.75D-07 MaxDP=4.54D-05 DE=-3.04D-10 OVMax= 4.68D-06

 Cycle  21  Pass 1  IDiag  1:
 Restarting incremental Fock formation.
 E= -2747.58889301375     Delta-E=        0.000000000271 Rises=F Damp=F
 DIIS: error= 1.16D-07 at cycle  21 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2747.58889301402     IErMin=20 ErrMin= 1.16D-07
 ErrMax= 1.16D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.82D-11 BMatP= 7.23D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.959D-07 0.114D-07-0.114D-05-0.694D-05-0.166D-04 0.675D-04
 Coeff-Com:  0.280D-03 0.510D-04-0.127D-02-0.295D-03 0.727D-02 0.758D-02
 Coeff-Com: -0.172D-01-0.150D-01 0.304D-01 0.506D-01-0.728D-01-0.299D+00
 Coeff-Com: -0.228D-01 0.133D+01
 Coeff:     -0.959D-07 0.114D-07-0.114D-05-0.694D-05-0.166D-04 0.675D-04
 Coeff:      0.280D-03 0.510D-04-0.127D-02-0.295D-03 0.727D-02 0.758D-02
 Coeff:     -0.172D-01-0.150D-01 0.304D-01 0.506D-01-0.728D-01-0.299D+00
 Coeff:     -0.228D-01 0.133D+01
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.298 Goal=   None    Shift=    0.000
 RMSDP=1.77D-07 MaxDP=3.02D-05 DE= 2.71D-10 OVMax= 3.63D-06

 Cycle  22  Pass 1  IDiag  1:
 RMSU=  1.36D-07    CP:  1.00D+00
 E= -2747.58889301365     Delta-E=        0.000000000097 Rises=F Damp=F
 DIIS: error= 8.73D-08 at cycle  22 NSaved=  20.
 NSaved=20 IEnMin=18 EnMin= -2747.58889301402     IErMin=20 ErrMin= 8.73D-08
 ErrMax= 8.73D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.93D-12 BMatP= 1.82D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.708D-07 0.141D-05-0.302D-05-0.144D-04 0.276D-04 0.135D-03
 Coeff-Com:  0.899D-04-0.381D-03-0.124D-03 0.193D-02 0.231D-02-0.443D-02
 Coeff-Com: -0.631D-02 0.876D-02 0.229D-01 0.585D-02-0.149D+00-0.226D+00
 Coeff-Com:  0.460D+00 0.883D+00
 Coeff:      0.708D-07 0.141D-05-0.302D-05-0.144D-04 0.276D-04 0.135D-03
 Coeff:      0.899D-04-0.381D-03-0.124D-03 0.193D-02 0.231D-02-0.443D-02
 Coeff:     -0.631D-02 0.876D-02 0.229D-01 0.585D-02-0.149D+00-0.226D+00
 Coeff:      0.460D+00 0.883D+00
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.298 Goal=   None    Shift=    0.000
 RMSDP=1.76D-07 MaxDP=2.45D-05 DE= 9.73D-11 OVMax= 2.06D-06

 Cycle  23  Pass 1  IDiag  1:
 RMSU=  8.48D-08    CP:  1.00D+00  1.32D+00
 E= -2747.58889301372     Delta-E=       -0.000000000067 Rises=F Damp=F
 DIIS: error= 7.79D-08 at cycle  23 NSaved=  20.
 NSaved=20 IEnMin=17 EnMin= -2747.58889301402     IErMin=20 ErrMin= 7.79D-08
 ErrMax= 7.79D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.66D-12 BMatP= 8.93D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.397D-06 0.260D-05 0.119D-04-0.256D-04-0.148D-03-0.806D-04
 Coeff-Com:  0.498D-03 0.345D-03-0.299D-02-0.367D-02 0.735D-02 0.718D-02
 Coeff-Com: -0.136D-01-0.236D-01 0.302D-01 0.144D+00 0.431D-01-0.661D+00
 Coeff-Com: -0.100D+00 0.157D+01
 Coeff:     -0.397D-06 0.260D-05 0.119D-04-0.256D-04-0.148D-03-0.806D-04
 Coeff:      0.498D-03 0.345D-03-0.299D-02-0.367D-02 0.735D-02 0.718D-02
 Coeff:     -0.136D-01-0.236D-01 0.302D-01 0.144D+00 0.431D-01-0.661D+00
 Coeff:     -0.100D+00 0.157D+01
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.298 Goal=   None    Shift=    0.000
 RMSDP=1.30D-07 MaxDP=1.93D-05 DE=-6.73D-11 OVMax= 2.86D-06

 Cycle  24  Pass 1  IDiag  1:
 RMSU=  3.16D-08    CP:  1.00D+00  1.60D+00  1.62D+00
 E= -2747.58889301366     Delta-E=        0.000000000063 Rises=F Damp=F
 DIIS: error= 5.81D-08 at cycle  24 NSaved=  20.
 NSaved=20 IEnMin=16 EnMin= -2747.58889301402     IErMin=20 ErrMin= 5.81D-08
 ErrMax= 5.81D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.71D-12 BMatP= 4.66D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.118D-05 0.427D-05-0.138D-04-0.478D-04-0.292D-04 0.118D-03
 Coeff-Com: -0.123D-03-0.865D-03-0.547D-03 0.277D-02 0.156D-02-0.489D-02
 Coeff-Com: -0.101D-01 0.402D-02 0.676D-01 0.894D-01-0.227D+00-0.379D+00
 Coeff-Com:  0.424D-01 0.141D+01
 Coeff:      0.118D-05 0.427D-05-0.138D-04-0.478D-04-0.292D-04 0.118D-03
 Coeff:     -0.123D-03-0.865D-03-0.547D-03 0.277D-02 0.156D-02-0.489D-02
 Coeff:     -0.101D-01 0.402D-02 0.676D-01 0.894D-01-0.227D+00-0.379D+00
 Coeff:      0.424D-01 0.141D+01
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.298 Goal=   None    Shift=    0.000
 RMSDP=9.77D-08 MaxDP=1.27D-05 DE= 6.28D-11 OVMax= 2.65D-06

 Cycle  25  Pass 1  IDiag  1:
 RMSU=  2.23D-08    CP:  1.00D+00  1.85D+00  1.99D+00  1.64D+00
 E= -2747.58889301369     Delta-E=       -0.000000000028 Rises=F Damp=F
 DIIS: error= 4.03D-08 at cycle  25 NSaved=  20.
 NSaved=20 IEnMin=15 EnMin= -2747.58889301402     IErMin=20 ErrMin= 4.03D-08
 ErrMax= 4.03D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.60D-12 BMatP= 2.71D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.406D-05 0.289D-05 0.682D-04 0.616D-04-0.146D-03-0.255D-03
 Coeff-Com:  0.148D-02 0.213D-02-0.458D-02-0.370D-02 0.965D-02 0.114D-01
 Coeff-Com: -0.269D-01-0.850D-01 0.132D-01 0.489D+00-0.106D+00-0.152D+01
 Coeff-Com:  0.659D+00 0.156D+01
 Coeff:     -0.406D-05 0.289D-05 0.682D-04 0.616D-04-0.146D-03-0.255D-03
 Coeff:      0.148D-02 0.213D-02-0.458D-02-0.370D-02 0.965D-02 0.114D-01
 Coeff:     -0.269D-01-0.850D-01 0.132D-01 0.489D+00-0.106D+00-0.152D+01
 Coeff:      0.659D+00 0.156D+01
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.298 Goal=   None    Shift=    0.000
 RMSDP=1.52D-07 MaxDP=1.81D-05 DE=-2.82D-11 OVMax= 3.84D-06

 Cycle  26  Pass 1  IDiag  1:
 RMSU=  1.78D-08    CP:  1.00D+00  2.27D+00  2.33D+00  2.46D+00  2.84D+00
 E= -2747.58889301371     Delta-E=       -0.000000000023 Rises=F Damp=F
 DIIS: error= 1.58D-08 at cycle  26 NSaved=  20.
 NSaved=20 IEnMin=14 EnMin= -2747.58889301402     IErMin=20 ErrMin= 1.58D-08
 ErrMax= 1.58D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.33D-13 BMatP= 1.60D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.423D-05 0.170D-04 0.156D-04-0.586D-05 0.118D-03 0.329D-03
 Coeff-Com:  0.122D-03-0.162D-02-0.212D-03 0.306D-02 0.350D-02-0.706D-02
 Coeff-Com: -0.300D-01-0.224D-01 0.142D+00 0.109D+00-0.218D+00-0.472D+00
 Coeff-Com:  0.243D+00 0.125D+01
 Coeff:      0.423D-05 0.170D-04 0.156D-04-0.586D-05 0.118D-03 0.329D-03
 Coeff:      0.122D-03-0.162D-02-0.212D-03 0.306D-02 0.350D-02-0.706D-02
 Coeff:     -0.300D-01-0.224D-01 0.142D+00 0.109D+00-0.218D+00-0.472D+00
 Coeff:      0.243D+00 0.125D+01
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.298 Goal=   None    Shift=    0.000
 RMSDP=1.22D-07 MaxDP=1.38D-05 DE=-2.27D-11 OVMax= 1.96D-06

 Cycle  27  Pass 1  IDiag  1:
 RMSU=  2.95D-08    CP:  1.00D+00  2.53D+00  2.49D+00  2.63D+00  3.00D+00
                    CP:  2.12D+00
 E= -2747.58889301365     Delta-E=        0.000000000060 Rises=F Damp=F
 DIIS: error= 4.90D-09 at cycle  27 NSaved=  20.
 NSaved=20 IEnMin=13 EnMin= -2747.58889301402     IErMin=20 ErrMin= 4.90D-09
 ErrMax= 4.90D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.29D-14 BMatP= 4.33D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.597D-05-0.490D-05 0.221D-04 0.941D-04-0.133D-03-0.317D-03
 Coeff-Com:  0.226D-03 0.435D-03-0.546D-03 0.124D-03 0.153D-02 0.940D-03
 Coeff-Com: -0.932D-02-0.305D-01 0.594D-01 0.194D+00-0.273D+00-0.219D+00
 Coeff-Com:  0.344D+00 0.931D+00
 Coeff:     -0.597D-05-0.490D-05 0.221D-04 0.941D-04-0.133D-03-0.317D-03
 Coeff:      0.226D-03 0.435D-03-0.546D-03 0.124D-03 0.153D-02 0.940D-03
 Coeff:     -0.932D-02-0.305D-01 0.594D-01 0.194D+00-0.273D+00-0.219D+00
 Coeff:      0.344D+00 0.931D+00
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.298 Goal=   None    Shift=    0.000
 RMSDP=2.75D-08 MaxDP=4.36D-06 DE= 6.00D-11 OVMax= 5.87D-07

 Cycle  28  Pass 1  IDiag  1:
 RMSU=  4.00D-09    CP:  1.00D+00  2.64D+00  2.38D+00  2.68D+00  3.00D+00
                    CP:  2.55D+00  1.38D+00
 E= -2747.58889301363     Delta-E=        0.000000000016 Rises=F Damp=F
 DIIS: error= 2.78D-09 at cycle  28 NSaved=  20.
 NSaved=20 IEnMin=12 EnMin= -2747.58889301402     IErMin=20 ErrMin= 2.78D-09
 ErrMax= 2.78D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.56D-14 BMatP= 7.29D-14
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.379D-05-0.167D-04-0.751D-05 0.220D-04 0.181D-04 0.119D-03
 Coeff-Com: -0.659D-04-0.323D-03-0.863D-04 0.648D-03 0.317D-02 0.310D-02
 Coeff-Com: -0.196D-01-0.127D-01 0.435D-01 0.508D-01-0.667D-01-0.147D+00
 Coeff-Com:  0.184D+00 0.961D+00
 Coeff:     -0.379D-05-0.167D-04-0.751D-05 0.220D-04 0.181D-04 0.119D-03
 Coeff:     -0.659D-04-0.323D-03-0.863D-04 0.648D-03 0.317D-02 0.310D-02
 Coeff:     -0.196D-01-0.127D-01 0.435D-01 0.508D-01-0.667D-01-0.147D+00
 Coeff:      0.184D+00 0.961D+00
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.298 Goal=   None    Shift=    0.000
 RMSDP=8.87D-09 MaxDP=1.33D-06 DE= 1.64D-11 OVMax= 1.37D-07

 Cycle  29  Pass 1  IDiag  1:
 RMSU=  1.87D-09    CP:  1.00D+00  2.68D+00  2.32D+00  2.67D+00  3.00D+00
                    CP:  2.69D+00  1.49D+00  1.42D+00
 E= -2747.58889301370     Delta-E=       -0.000000000069 Rises=F Damp=F
 DIIS: error= 2.22D-09 at cycle  29 NSaved=  20.
 NSaved=20 IEnMin=11 EnMin= -2747.58889301402     IErMin=20 ErrMin= 2.22D-09
 ErrMax= 2.22D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.00D-15 BMatP= 1.56D-14
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.547D-05-0.186D-04-0.184D-04 0.227D-04 0.142D-03-0.641D-04
 Coeff-Com: -0.253D-03-0.117D-03 0.788D-03 0.167D-02 0.245D-03-0.908D-02
 Coeff-Com: -0.477D-02 0.138D-01 0.381D-01-0.172D-01-0.102D+00-0.575D-01
 Coeff-Com:  0.462D+00 0.675D+00
 Coeff:     -0.547D-05-0.186D-04-0.184D-04 0.227D-04 0.142D-03-0.641D-04
 Coeff:     -0.253D-03-0.117D-03 0.788D-03 0.167D-02 0.245D-03-0.908D-02
 Coeff:     -0.477D-02 0.138D-01 0.381D-01-0.172D-01-0.102D+00-0.575D-01
 Coeff:      0.462D+00 0.675D+00
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.298 Goal=   None    Shift=    0.000
 RMSDP=4.69D-09 MaxDP=7.19D-07 DE=-6.91D-11 OVMax= 5.98D-08

 Error on total polarization charges =  0.01463
 SCF Done:  E(UBHandHLYP) =  -2747.58889301     A.U. after   29 cycles
            NFock= 29  Conv=0.47D-08     -V/T= 2.0031
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7530 S= 0.5015
 <L.S>= 0.000000000000E+00
 KE= 2.739085967534D+03 PE=-9.636555868137D+03 EE= 2.585098924486D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7530,   after     0.7500
 Leave Link  502 at Fri Jul  2 11:38:31 2021, MaxMem=  4294967296 cpu:      4188.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   383
 NBasis=   384 NAE=    71 NBE=    70 NFC=     0 NFV=     0
 NROrb=    383 NOA=    71 NOB=    70 NVA=   312 NVB=   313

 **** Warning!!: The largest alpha MO coefficient is  0.11336681D+03


 **** Warning!!: The largest beta MO coefficient is  0.11525118D+03

 Leave Link  801 at Fri Jul  2 11:38:31 2021, MaxMem=  4294967296 cpu:         0.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1101.exe)
 Using compressed storage, NAtomX=    28.
 Will process     29 centers per pass.
 Leave Link 1101 at Fri Jul  2 11:38:33 2021, MaxMem=  4294967296 cpu:        29.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Fri Jul  2 11:38:34 2021, MaxMem=  4294967296 cpu:         1.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    28.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966968.
 G2DrvN: will do    29 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     252
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Fri Jul  2 11:44:01 2021, MaxMem=  4294967296 cpu:      5129.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294966246 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 880000000 NMat=  87 IRICut=     217 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=   87 NMatS0=     87 NMatT0=    0 NMatD0=   87 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are    87 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
     84 vectors produced by pass  0 Test12= 5.06D-14 1.15D-09 XBig12= 1.17D+02 2.38D+00.
 AX will form    84 AO Fock derivatives at one time.
     84 vectors produced by pass  1 Test12= 5.06D-14 1.15D-09 XBig12= 1.12D+01 4.71D-01.
     84 vectors produced by pass  2 Test12= 5.06D-14 1.15D-09 XBig12= 2.60D-01 1.25D-01.
     84 vectors produced by pass  3 Test12= 5.06D-14 1.15D-09 XBig12= 3.69D-03 4.49D-03.
     84 vectors produced by pass  4 Test12= 5.06D-14 1.15D-09 XBig12= 4.48D-05 5.16D-04.
     84 vectors produced by pass  5 Test12= 5.06D-14 1.15D-09 XBig12= 3.79D-07 4.51D-05.
     82 vectors produced by pass  6 Test12= 5.06D-14 1.15D-09 XBig12= 3.37D-09 3.98D-06.
     27 vectors produced by pass  7 Test12= 5.06D-14 1.15D-09 XBig12= 3.00D-11 3.78D-07.
      4 vectors produced by pass  8 Test12= 5.06D-14 1.15D-09 XBig12= 2.62D-13 2.78D-08.
      3 vectors produced by pass  9 Test12= 5.06D-14 1.15D-09 XBig12= 4.89D-15 3.62D-09.
      1 vectors produced by pass 10 Test12= 5.06D-14 1.15D-09 XBig12= 8.18D-16 2.88D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 1.07D-14
 Solved reduced A of dimension   621 with    87 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      156.43 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Fri Jul  2 12:03:07 2021, MaxMem=  4294967296 cpu:     18229.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l601.exe)
 Copying SCF densities to generalized density rwf, IOpCl= 1 IROHF=0.

 **********************************************************************

            Population analysis using the SCF density.

 **********************************************************************

 Orbital symmetries:
 Alpha Orbitals:
       Occupied  (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
       Virtual   (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
 Beta  Orbitals:
       Occupied  (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
       Virtual   (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A)
 The electronic state is 2-A.
 Alpha  occ. eigenvalues -- -325.42691-102.75059 -39.82772 -34.88980 -34.88890
 Alpha  occ. eigenvalues --  -34.85579 -19.80322 -19.78471 -19.75940 -19.73591
 Alpha  occ. eigenvalues --  -14.88385 -14.87821 -10.79733 -10.77716 -10.68874
 Alpha  occ. eigenvalues --  -10.67442 -10.61649 -10.60348  -9.82828  -7.47906
 Alpha  occ. eigenvalues --   -7.47582  -7.47563  -4.80879  -3.25457  -3.25284
 Alpha  occ. eigenvalues --   -3.18608  -1.32027  -1.30115  -1.22737  -1.20283
 Alpha  occ. eigenvalues --   -1.09358  -1.08449  -0.91005  -0.90310  -0.86839
 Alpha  occ. eigenvalues --   -0.80774  -0.79980  -0.77089  -0.72836  -0.67706
 Alpha  occ. eigenvalues --   -0.65511  -0.65195  -0.63177  -0.62318  -0.60955
 Alpha  occ. eigenvalues --   -0.59330  -0.58704  -0.58570  -0.57300  -0.56383
 Alpha  occ. eigenvalues --   -0.55802  -0.54962  -0.54086  -0.53491  -0.52547
 Alpha  occ. eigenvalues --   -0.51562  -0.51097  -0.50527  -0.49188  -0.47719
 Alpha  occ. eigenvalues --   -0.46450  -0.45118  -0.44614  -0.43485  -0.42897
 Alpha  occ. eigenvalues --   -0.41994  -0.40565  -0.39103  -0.35285  -0.34515
 Alpha  occ. eigenvalues --   -0.34247
 Alpha virt. eigenvalues --   -0.00906   0.00141   0.01221   0.01694   0.02280
 Alpha virt. eigenvalues --    0.02409   0.03614   0.03888   0.04367   0.04581
 Alpha virt. eigenvalues --    0.05238   0.05980   0.06082   0.06565   0.07259
 Alpha virt. eigenvalues --    0.07427   0.08148   0.08378   0.09251   0.09531
 Alpha virt. eigenvalues --    0.09805   0.10305   0.11053   0.11548   0.12055
 Alpha virt. eigenvalues --    0.12293   0.13024   0.13470   0.14105   0.14308
 Alpha virt. eigenvalues --    0.14673   0.15175   0.15600   0.15984   0.16035
 Alpha virt. eigenvalues --    0.16507   0.16583   0.16949   0.17260   0.17501
 Alpha virt. eigenvalues --    0.18042   0.18517   0.18606   0.18998   0.19424
 Alpha virt. eigenvalues --    0.19818   0.20283   0.20781   0.20961   0.21524
 Alpha virt. eigenvalues --    0.21927   0.22516   0.23210   0.23946   0.24454
 Alpha virt. eigenvalues --    0.25394   0.25910   0.26114   0.26266   0.27000
 Alpha virt. eigenvalues --    0.27488   0.28061   0.28606   0.28764   0.29622
 Alpha virt. eigenvalues --    0.29832   0.30395   0.30614   0.31534   0.32152
 Alpha virt. eigenvalues --    0.32194   0.32744   0.33407   0.33745   0.34242
 Alpha virt. eigenvalues --    0.34619   0.35388   0.36057   0.36327   0.37445
 Alpha virt. eigenvalues --    0.37745   0.38170   0.39364   0.39728   0.40103
 Alpha virt. eigenvalues --    0.40861   0.41357   0.42640   0.43195   0.43411
 Alpha virt. eigenvalues --    0.43993   0.45191   0.46202   0.46987   0.47096
 Alpha virt. eigenvalues --    0.47878   0.49303   0.50212   0.52113   0.52793
 Alpha virt. eigenvalues --    0.54882   0.57007   0.57451   0.59029   0.59577
 Alpha virt. eigenvalues --    0.64102   0.66851   0.72452   0.72729   0.75779
 Alpha virt. eigenvalues --    0.76680   0.77693   0.79176   0.79513   0.79911
 Alpha virt. eigenvalues --    0.80522   0.81365   0.82515   0.84746   0.85514
 Alpha virt. eigenvalues --    0.86195   0.86625   0.87767   0.88377   0.90657
 Alpha virt. eigenvalues --    0.92104   0.94298   0.95019   0.98504   0.99646
 Alpha virt. eigenvalues --    1.00644   1.02897   1.03628   1.04563   1.04986
 Alpha virt. eigenvalues --    1.06070   1.06681   1.07553   1.09010   1.09957
 Alpha virt. eigenvalues --    1.10804   1.12233   1.13620   1.14286   1.14868
 Alpha virt. eigenvalues --    1.15565   1.16809   1.17539   1.18768   1.20790
 Alpha virt. eigenvalues --    1.22368   1.23051   1.23459   1.24761   1.24906
 Alpha virt. eigenvalues --    1.27152   1.28268   1.29591   1.30356   1.31913
 Alpha virt. eigenvalues --    1.33331   1.35465   1.37220   1.38413   1.38739
 Alpha virt. eigenvalues --    1.40342   1.42763   1.44089   1.44956   1.45914
 Alpha virt. eigenvalues --    1.48996   1.49491   1.50436   1.51182   1.52485
 Alpha virt. eigenvalues --    1.53152   1.57868   1.59535   1.62940   1.63985
 Alpha virt. eigenvalues --    1.66327   1.67769   1.69556   1.70824   1.71785
 Alpha virt. eigenvalues --    1.73619   1.76730   1.78825   1.82350   1.84655
 Alpha virt. eigenvalues --    1.85134   1.86640   1.89268   1.91141   1.93387
 Alpha virt. eigenvalues --    1.93575   1.95307   1.96233   1.98492   1.99818
 Alpha virt. eigenvalues --    2.00119   2.01683   2.02953   2.04134   2.06987
 Alpha virt. eigenvalues --    2.09048   2.10850   2.12524   2.13828   2.14360
 Alpha virt. eigenvalues --    2.15635   2.16023   2.16598   2.17107   2.19368
 Alpha virt. eigenvalues --    2.20579   2.24308   2.25695   2.26741   2.28240
 Alpha virt. eigenvalues --    2.29263   2.31460   2.36320   2.37697   2.38931
 Alpha virt. eigenvalues --    2.40740   2.41315   2.42515   2.42781   2.43221
 Alpha virt. eigenvalues --    2.44620   2.46289   2.48624   2.49235   2.50191
 Alpha virt. eigenvalues --    2.50778   2.52985   2.54355   2.55470   2.56478
 Alpha virt. eigenvalues --    2.57920   2.60431   2.61459   2.61994   2.63629
 Alpha virt. eigenvalues --    2.64228   2.65927   2.67454   2.69535   2.69832
 Alpha virt. eigenvalues --    2.71108   2.73278   2.76715   2.77903   2.79688
 Alpha virt. eigenvalues --    2.80222   2.80662   2.82627   2.84966   2.85937
 Alpha virt. eigenvalues --    2.87246   2.88864   2.90252   2.91140   2.95500
 Alpha virt. eigenvalues --    2.97765   2.99280   3.00909   3.01963   3.02673
 Alpha virt. eigenvalues --    3.03769   3.05490   3.07953   3.11156   3.12951
 Alpha virt. eigenvalues --    3.15374   3.17228   3.21562   3.26830   3.35974
 Alpha virt. eigenvalues --    3.37822   3.40158   3.41025   3.48876   3.50186
 Alpha virt. eigenvalues --    3.53092   3.54061   3.59929   3.61464   3.63808
 Alpha virt. eigenvalues --    3.64286   3.66574   3.67663   3.70337   3.70572
 Alpha virt. eigenvalues --    3.96731   4.08327   4.19155   4.46177   4.48393
 Alpha virt. eigenvalues --    4.53334   4.56701   4.60674   4.64946   4.65657
 Alpha virt. eigenvalues --    4.69217   4.70626   4.89280   4.91001   4.91423
 Alpha virt. eigenvalues --    4.93094  40.73407
  Beta  occ. eigenvalues -- -325.42652-102.74992 -39.79916 -34.85503 -34.85467
  Beta  occ. eigenvalues --  -34.84824 -19.80318 -19.78471 -19.75762 -19.73597
  Beta  occ. eigenvalues --  -14.88180 -14.87575 -10.79737 -10.77713 -10.68878
  Beta  occ. eigenvalues --  -10.67449 -10.61645 -10.60341  -9.82763  -7.47684
  Beta  occ. eigenvalues --   -7.47543  -7.47524  -4.74410  -3.16615  -3.15424
  Beta  occ. eigenvalues --   -3.15399  -1.31924  -1.30117  -1.22482  -1.20287
  Beta  occ. eigenvalues --   -1.09017  -1.08054  -0.90899  -0.90183  -0.86299
  Beta  occ. eigenvalues --   -0.80697  -0.79958  -0.76886  -0.72795  -0.67537
  Beta  occ. eigenvalues --   -0.65366  -0.63098  -0.62457  -0.61969  -0.59388
  Beta  occ. eigenvalues --   -0.58594  -0.57866  -0.57039  -0.55561  -0.54579
  Beta  occ. eigenvalues --   -0.54056  -0.51843  -0.51688  -0.51309  -0.51203
  Beta  occ. eigenvalues --   -0.50774  -0.49793  -0.49165  -0.47632  -0.46482
  Beta  occ. eigenvalues --   -0.45092  -0.44391  -0.43229  -0.42798  -0.42242
  Beta  occ. eigenvalues --   -0.41307  -0.38780  -0.37854  -0.34328  -0.34197
  Beta virt. eigenvalues --   -0.04378  -0.00869   0.00168   0.01229   0.01712
  Beta virt. eigenvalues --    0.02289   0.02421   0.03640   0.03899   0.04419
  Beta virt. eigenvalues --    0.04613   0.05266   0.06005   0.06093   0.06577
  Beta virt. eigenvalues --    0.07299   0.07451   0.08170   0.08389   0.09294
  Beta virt. eigenvalues --    0.09559   0.09826   0.10313   0.11079   0.11563
  Beta virt. eigenvalues --    0.12094   0.12310   0.13049   0.13495   0.14130
  Beta virt. eigenvalues --    0.14332   0.14760   0.15204   0.15664   0.16026
  Beta virt. eigenvalues --    0.16084   0.16519   0.16613   0.16958   0.17270
  Beta virt. eigenvalues --    0.17507   0.18073   0.18559   0.18639   0.19010
  Beta virt. eigenvalues --    0.19459   0.19841   0.20327   0.20808   0.21012
  Beta virt. eigenvalues --    0.21566   0.21974   0.22543   0.23241   0.24022
  Beta virt. eigenvalues --    0.24517   0.25418   0.25946   0.26165   0.26315
  Beta virt. eigenvalues --    0.27096   0.27519   0.28167   0.28681   0.28804
  Beta virt. eigenvalues --    0.29680   0.29940   0.30440   0.30675   0.31571
  Beta virt. eigenvalues --    0.32217   0.32226   0.32783   0.33435   0.33782
  Beta virt. eigenvalues --    0.34355   0.34656   0.35454   0.36096   0.36390
  Beta virt. eigenvalues --    0.37516   0.37828   0.38222   0.39441   0.39805
  Beta virt. eigenvalues --    0.40218   0.40880   0.41463   0.42672   0.43289
  Beta virt. eigenvalues --    0.43472   0.44010   0.45303   0.46240   0.47023
  Beta virt. eigenvalues --    0.47227   0.47969   0.49363   0.50297   0.52214
  Beta virt. eigenvalues --    0.52859   0.55035   0.57193   0.57563   0.59168
  Beta virt. eigenvalues --    0.59652   0.64616   0.67046   0.72651   0.72846
  Beta virt. eigenvalues --    0.75898   0.76747   0.77790   0.79235   0.79603
  Beta virt. eigenvalues --    0.79954   0.80591   0.81496   0.82546   0.84827
  Beta virt. eigenvalues --    0.85582   0.86314   0.86705   0.87832   0.88483
  Beta virt. eigenvalues --    0.91001   0.92232   0.94352   0.95248   0.98713
  Beta virt. eigenvalues --    0.99795   1.00833   1.02979   1.03746   1.04970
  Beta virt. eigenvalues --    1.05288   1.06173   1.06899   1.07710   1.09045
  Beta virt. eigenvalues --    1.10079   1.10975   1.12363   1.13722   1.14434
  Beta virt. eigenvalues --    1.15092   1.15658   1.16974   1.17668   1.18846
  Beta virt. eigenvalues --    1.20874   1.22420   1.23146   1.23506   1.24841
  Beta virt. eigenvalues --    1.25009   1.27239   1.28331   1.29755   1.30402
  Beta virt. eigenvalues --    1.32007   1.33423   1.35558   1.37342   1.38486
  Beta virt. eigenvalues --    1.38923   1.40401   1.42863   1.44219   1.45048
  Beta virt. eigenvalues --    1.46038   1.49051   1.49535   1.50512   1.51245
  Beta virt. eigenvalues --    1.52576   1.53235   1.58051   1.59636   1.62999
  Beta virt. eigenvalues --    1.64025   1.66386   1.67969   1.69639   1.70983
  Beta virt. eigenvalues --    1.71857   1.73660   1.76813   1.79148   1.82502
  Beta virt. eigenvalues --    1.84748   1.85393   1.86761   1.89375   1.91286
  Beta virt. eigenvalues --    1.93444   1.93654   1.95497   1.96304   1.98575
  Beta virt. eigenvalues --    1.99943   2.00208   2.01797   2.03090   2.04386
  Beta virt. eigenvalues --    2.07347   2.09124   2.10939   2.12637   2.13896
  Beta virt. eigenvalues --    2.14424   2.15757   2.16160   2.16695   2.17312
  Beta virt. eigenvalues --    2.19546   2.20785   2.24364   2.25776   2.26771
  Beta virt. eigenvalues --    2.28261   2.29804   2.31939   2.36493   2.37950
  Beta virt. eigenvalues --    2.39072   2.41014   2.41410   2.42672   2.43009
  Beta virt. eigenvalues --    2.43546   2.45364   2.46659   2.48859   2.49429
  Beta virt. eigenvalues --    2.50483   2.51080   2.53387   2.54510   2.55912
  Beta virt. eigenvalues --    2.56805   2.58636   2.60867   2.61825   2.62208
  Beta virt. eigenvalues --    2.64022   2.64439   2.66096   2.67628   2.69719
  Beta virt. eigenvalues --    2.69973   2.72451   2.74137   2.77116   2.78583
  Beta virt. eigenvalues --    2.80183   2.80623   2.81209   2.82951   2.85120
  Beta virt. eigenvalues --    2.86021   2.87760   2.88990   2.91317   2.92238
  Beta virt. eigenvalues --    2.96190   2.97975   2.99436   3.01413   3.02043
  Beta virt. eigenvalues --    3.03085   3.03971   3.05602   3.09148   3.11297
  Beta virt. eigenvalues --    3.13046   3.15576   3.17262   3.21638   3.26855
  Beta virt. eigenvalues --    3.36140   3.37842   3.40172   3.41036   3.48943
  Beta virt. eigenvalues --    3.50274   3.53119   3.54126   3.59944   3.61482
  Beta virt. eigenvalues --    3.63817   3.64304   3.66617   3.67692   3.70421
  Beta virt. eigenvalues --    3.70660   3.97257   4.10076   4.20778   4.46280
  Beta virt. eigenvalues --    4.48428   4.53422   4.56713   4.60838   4.65075
  Beta virt. eigenvalues --    4.65681   4.69343   4.70671   4.89362   4.91037
  Beta virt. eigenvalues --    4.91525   4.93153  40.75324
          Condensed to atoms (all electrons):
               1          2          3          4          5          6
     1  C    5.746517  -0.681301  -0.132186  -0.027349   0.050907  -0.006423
     2  C   -0.681301   6.934684  -0.097958  -0.055266  -0.094075  -0.050649
     3  C   -0.132186  -0.097958   5.625064   0.462400   0.403168   0.391569
     4  H   -0.027349  -0.055266   0.462400   0.509079  -0.027543  -0.034748
     5  H    0.050907  -0.094075   0.403168  -0.027543   0.553825  -0.031950
     6  H   -0.006423  -0.050649   0.391569  -0.034748  -0.031950   0.516087
     7  N    0.268546  -0.362260  -0.117153  -0.021303   0.023432   0.009990
     8  H   -0.090455   0.411922  -0.010577  -0.005702  -0.011853   0.003997
     9  H    0.043541  -0.117074   0.002356  -0.006437  -0.000165   0.008240
    10  H    0.010476  -0.070859   0.008052  -0.004526   0.000364  -0.000259
    11  O    0.260453  -0.020245  -0.003831   0.000566   0.001034  -0.001942
    12  H   -0.040938   0.021023   0.003957   0.006606   0.000241  -0.005845
    13  O    0.419600  -0.187457   0.001215  -0.001081  -0.000779  -0.000156
    14  Cu  -0.438816   0.465832  -0.008627   0.010668  -0.010745   0.003736
    15  Cl  -0.015395   0.013167   0.001156   0.000282  -0.000294  -0.000029
    16  C    0.015483  -0.027877  -0.018344  -0.000824  -0.000200   0.000534
    17  C    0.018879  -0.017061   0.012994   0.001126   0.000798  -0.001208
    18  C   -0.005171   0.002665  -0.004840  -0.000167  -0.000116   0.000185
    19  H   -0.000016   0.000792   0.000275   0.000184   0.000010  -0.000050
    20  H    0.000509  -0.000627   0.000133  -0.000010   0.000003  -0.000004
    21  H    0.000045  -0.000352  -0.000118  -0.000023  -0.000002   0.000009
    22  N    0.011916  -0.040877  -0.000879  -0.001791   0.000528   0.000672
    23  H    0.001732  -0.002339   0.000489   0.000105   0.000030  -0.000071
    24  H   -0.010056   0.019584  -0.002674   0.000409  -0.000046  -0.000414
    25  H   -0.001886   0.000444  -0.000125  -0.000066  -0.000027   0.000161
    26  O   -0.001841  -0.001279  -0.001087  -0.000010  -0.000034  -0.000027
    27  H   -0.000311  -0.000615  -0.000491  -0.000004  -0.000001  -0.000009
    28  O   -0.013386   0.016332   0.010133  -0.000053  -0.000266  -0.000235
               7          8          9         10         11         12
     1  C    0.268546  -0.090455   0.043541   0.010476   0.260453  -0.040938
     2  C   -0.362260   0.411922  -0.117074  -0.070859  -0.020245   0.021023
     3  C   -0.117153  -0.010577   0.002356   0.008052  -0.003831   0.003957
     4  H   -0.021303  -0.005702  -0.006437  -0.004526   0.000566   0.006606
     5  H    0.023432  -0.011853  -0.000165   0.000364   0.001034   0.000241
     6  H    0.009990   0.003997   0.008240  -0.000259  -0.001942  -0.005845
     7  N    7.431745  -0.055097   0.388509   0.321726  -0.009181   0.004726
     8  H   -0.055097   0.488914  -0.006031   0.008965   0.000735  -0.005374
     9  H    0.388509  -0.006031   0.342923  -0.015905  -0.001587  -0.001363
    10  H    0.321726   0.008965  -0.015905   0.334954  -0.000023   0.000172
    11  O   -0.009181   0.000735  -0.001587  -0.000023   7.996267   0.213222
    12  H    0.004726  -0.005374  -0.001363   0.000172   0.213222   0.365630
    13  O    0.028407   0.003609   0.003199   0.004491  -0.053716   0.008260
    14  Cu  -0.435727   0.022622  -0.044349  -0.010372   0.010559  -0.009699
    15  Cl  -0.010393   0.002562  -0.000733   0.001136   0.000142   0.000636
    16  C    0.052721   0.007774   0.008527  -0.004018   0.001980   0.001217
    17  C    0.006810  -0.014987  -0.003539   0.002995  -0.001517  -0.000513
    18  C   -0.005452   0.001397  -0.003679  -0.000284   0.000003  -0.000061
    19  H   -0.000249  -0.000181  -0.001884  -0.000147  -0.000002   0.000007
    20  H    0.000892  -0.000025   0.000429   0.000090   0.000000   0.000003
    21  H    0.000374   0.000003   0.000485  -0.000092   0.000000   0.000000
    22  N    0.132910  -0.001224   0.014078  -0.006539  -0.000010  -0.000434
    23  H   -0.000406  -0.000401  -0.000790   0.000488  -0.000031   0.000040
    24  H   -0.025640   0.001325  -0.008180   0.001804   0.000081  -0.000031
    25  H    0.000422   0.000231   0.001369  -0.000750  -0.000015  -0.000050
    26  O   -0.001504   0.001614  -0.001497   0.000477  -0.000009  -0.000033
    27  H    0.000162  -0.000120   0.000021   0.000105   0.000039   0.000037
    28  O   -0.015035   0.002131   0.002876   0.004121  -0.000997   0.000232
              13         14         15         16         17         18
     1  C    0.419600  -0.438816  -0.015395   0.015483   0.018879  -0.005171
     2  C   -0.187457   0.465832   0.013167  -0.027877  -0.017061   0.002665
     3  C    0.001215  -0.008627   0.001156  -0.018344   0.012994  -0.004840
     4  H   -0.001081   0.010668   0.000282  -0.000824   0.001126  -0.000167
     5  H   -0.000779  -0.010745  -0.000294  -0.000200   0.000798  -0.000116
     6  H   -0.000156   0.003736  -0.000029   0.000534  -0.001208   0.000185
     7  N    0.028407  -0.435727  -0.010393   0.052721   0.006810  -0.005452
     8  H    0.003609   0.022622   0.002562   0.007774  -0.014987   0.001397
     9  H    0.003199  -0.044349  -0.000733   0.008527  -0.003539  -0.003679
    10  H    0.004491  -0.010372   0.001136  -0.004018   0.002995  -0.000284
    11  O   -0.053716   0.010559   0.000142   0.001980  -0.001517   0.000003
    12  H    0.008260  -0.009699   0.000636   0.001217  -0.000513  -0.000061
    13  O    8.130606   0.125064   0.010889   0.008323  -0.019381  -0.002074
    14  Cu   0.125064  29.027299   0.063012  -0.429910   0.402471   0.044049
    15  Cl   0.010889   0.063012  17.434530   0.065362  -0.136339   0.016297
    16  C    0.008323  -0.429910   0.065362   6.084363  -1.678843  -0.001269
    17  C   -0.019381   0.402471  -0.136339  -1.678843   8.741092  -0.281693
    18  C   -0.002074   0.044049   0.016297  -0.001269  -0.281693   5.608877
    19  H   -0.000089   0.006438  -0.000584  -0.020539  -0.012092   0.395273
    20  H   -0.000054   0.006697  -0.001767  -0.022121  -0.028150   0.432586
    21  H    0.000010  -0.009797   0.001195   0.050044  -0.158906   0.461302
    22  N    0.032356  -0.381334   0.047487   0.382978  -0.512000  -0.052176
    23  H    0.000487   0.004203   0.001957  -0.052632   0.402224  -0.021968
    24  H    0.001759   0.016532   0.009110   0.021016  -0.104887   0.025514
    25  H    0.001178  -0.011769   0.001505   0.021983  -0.080152   0.001077
    26  O    0.000381   0.003209   0.001896   0.334088  -0.127024  -0.044123
    27  H    0.000069   0.001790   0.000250  -0.003758  -0.002292   0.006129
    28  O   -0.001597   0.072132  -0.023875   0.512994  -0.193437  -0.040033
              19         20         21         22         23         24
     1  C   -0.000016   0.000509   0.000045   0.011916   0.001732  -0.010056
     2  C    0.000792  -0.000627  -0.000352  -0.040877  -0.002339   0.019584
     3  C    0.000275   0.000133  -0.000118  -0.000879   0.000489  -0.002674
     4  H    0.000184  -0.000010  -0.000023  -0.001791   0.000105   0.000409
     5  H    0.000010   0.000003  -0.000002   0.000528   0.000030  -0.000046
     6  H   -0.000050  -0.000004   0.000009   0.000672  -0.000071  -0.000414
     7  N   -0.000249   0.000892   0.000374   0.132910  -0.000406  -0.025640
     8  H   -0.000181  -0.000025   0.000003  -0.001224  -0.000401   0.001325
     9  H   -0.001884   0.000429   0.000485   0.014078  -0.000790  -0.008180
    10  H   -0.000147   0.000090  -0.000092  -0.006539   0.000488   0.001804
    11  O   -0.000002   0.000000   0.000000  -0.000010  -0.000031   0.000081
    12  H    0.000007   0.000003   0.000000  -0.000434   0.000040  -0.000031
    13  O   -0.000089  -0.000054   0.000010   0.032356   0.000487   0.001759
    14  Cu   0.006438   0.006697  -0.009797  -0.381334   0.004203   0.016532
    15  Cl  -0.000584  -0.001767   0.001195   0.047487   0.001957   0.009110
    16  C   -0.020539  -0.022121   0.050044   0.382978  -0.052632   0.021016
    17  C   -0.012092  -0.028150  -0.158906  -0.512000   0.402224  -0.104887
    18  C    0.395273   0.432586   0.461302  -0.052176  -0.021968   0.025514
    19  H    0.524888  -0.034180  -0.031275  -0.010616   0.009791   0.004450
    20  H   -0.034180   0.524713  -0.022406  -0.020955  -0.009257  -0.005803
    21  H   -0.031275  -0.022406   0.510141   0.025764  -0.008764   0.000552
    22  N   -0.010616  -0.020955   0.025764   7.249031  -0.024527   0.327328
    23  H    0.009791  -0.009257  -0.008764  -0.024527   0.481390   0.008359
    24  H    0.004450  -0.005803   0.000552   0.327328   0.008359   0.354115
    25  H    0.002740  -0.000673  -0.000209   0.355857  -0.003315  -0.020213
    26  O   -0.006400   0.002004   0.006607   0.005424  -0.004839   0.002871
    27  H    0.000415  -0.000188  -0.000220   0.003658   0.000428  -0.000135
    28  O   -0.000751   0.000121  -0.001194   0.034720  -0.004859  -0.002884
              25         26         27         28
     1  C   -0.001886  -0.001841  -0.000311  -0.013386
     2  C    0.000444  -0.001279  -0.000615   0.016332
     3  C   -0.000125  -0.001087  -0.000491   0.010133
     4  H   -0.000066  -0.000010  -0.000004  -0.000053
     5  H   -0.000027  -0.000034  -0.000001  -0.000266
     6  H    0.000161  -0.000027  -0.000009  -0.000235
     7  N    0.000422  -0.001504   0.000162  -0.015035
     8  H    0.000231   0.001614  -0.000120   0.002131
     9  H    0.001369  -0.001497   0.000021   0.002876
    10  H   -0.000750   0.000477   0.000105   0.004121
    11  O   -0.000015  -0.000009   0.000039  -0.000997
    12  H   -0.000050  -0.000033   0.000037   0.000232
    13  O    0.001178   0.000381   0.000069  -0.001597
    14  Cu  -0.011769   0.003209   0.001790   0.072132
    15  Cl   0.001505   0.001896   0.000250  -0.023875
    16  C    0.021983   0.334088  -0.003758   0.512994
    17  C   -0.080152  -0.127024  -0.002292  -0.193437
    18  C    0.001077  -0.044123   0.006129  -0.040033
    19  H    0.002740  -0.006400   0.000415  -0.000751
    20  H   -0.000673   0.002004  -0.000188   0.000121
    21  H   -0.000209   0.006607  -0.000220  -0.001194
    22  N    0.355857   0.005424   0.003658   0.034720
    23  H   -0.003315  -0.004839   0.000428  -0.004859
    24  H   -0.020213   0.002871  -0.000135  -0.002884
    25  H    0.331712  -0.000288   0.000338   0.003776
    26  O   -0.000288   8.165104   0.235090  -0.127181
    27  H    0.000338   0.235090   0.316563   0.000274
    28  O    0.003776  -0.127181   0.000274   8.242590
          Atomic-Atomic Spin Densities.
               1          2          3          4          5          6
     1  C   -0.051684   0.064088  -0.018463   0.000677  -0.003879   0.000895
     2  C    0.064088  -0.074853   0.023191  -0.000156   0.004420  -0.001871
     3  C   -0.018463   0.023191  -0.006850   0.000106  -0.001331   0.000856
     4  H    0.000677  -0.000156   0.000106   0.000148   0.000108  -0.000029
     5  H   -0.003879   0.004420  -0.001331   0.000108   0.000301   0.000250
     6  H    0.000895  -0.001871   0.000856  -0.000029   0.000250  -0.000200
     7  N   -0.034850   0.042968  -0.014711  -0.000419  -0.001063   0.000883
     8  H    0.005793  -0.008746   0.003337  -0.000101   0.000777  -0.000131
     9  H   -0.001605   0.001956  -0.000526   0.000126  -0.000173   0.000034
    10  H    0.001806  -0.003634   0.001716   0.000070   0.000077  -0.000032
    11  O   -0.003107  -0.002706   0.001829   0.000044   0.000128   0.000105
    12  H    0.002320  -0.000714  -0.000442  -0.000062  -0.000036  -0.000064
    13  O    0.006515  -0.012212   0.004503   0.000033   0.000218  -0.000029
    14  Cu   0.035101  -0.035172   0.007058  -0.000141   0.000853  -0.000629
    15  Cl   0.002077  -0.002443  -0.000130  -0.000044   0.000029  -0.000038
    16  C    0.003279  -0.004515   0.001379  -0.000149   0.000137  -0.000030
    17  C   -0.005309   0.006227  -0.001400   0.000228  -0.000191   0.000070
    18  C    0.001531  -0.001422   0.000027  -0.000053   0.000033  -0.000025
    19  H   -0.000107   0.000175  -0.000048   0.000002  -0.000004   0.000002
    20  H   -0.000077   0.000083  -0.000017   0.000001  -0.000001   0.000001
    21  H    0.000053  -0.000079   0.000026  -0.000001   0.000001   0.000000
    22  N   -0.003471   0.001655   0.001180  -0.000040   0.000016   0.000074
    23  H   -0.000084   0.000162  -0.000075   0.000004  -0.000004   0.000000
    24  H    0.001977  -0.002508   0.000496  -0.000026   0.000049  -0.000049
    25  H    0.000300  -0.000139  -0.000058  -0.000013   0.000005  -0.000009
    26  O    0.000157  -0.000080   0.000016  -0.000003   0.000004  -0.000001
    27  H    0.000168  -0.000155   0.000016  -0.000004   0.000006  -0.000002
    28  O    0.000577   0.000246  -0.000017  -0.000007   0.000029   0.000008
               7          8          9         10         11         12
     1  C   -0.034850   0.005793  -0.001605   0.001806  -0.003107   0.002320
     2  C    0.042968  -0.008746   0.001956  -0.003634  -0.002706  -0.000714
     3  C   -0.014711   0.003337  -0.000526   0.001716   0.001829  -0.000442
     4  H   -0.000419  -0.000101   0.000126   0.000070   0.000044  -0.000062
     5  H   -0.001063   0.000777  -0.000173   0.000077   0.000128  -0.000036
     6  H    0.000883  -0.000131   0.000034  -0.000032   0.000105  -0.000064
     7  N    0.084397   0.004202  -0.003306  -0.000311  -0.000052   0.000150
     8  H    0.004202  -0.001342   0.000322  -0.000369   0.000237  -0.000299
     9  H   -0.003306   0.000322  -0.002635   0.000249  -0.000009   0.000044
    10  H   -0.000311  -0.000369   0.000249  -0.002846  -0.000025   0.000000
    11  O   -0.000052   0.000237  -0.000009  -0.000025   0.004820  -0.001056
    12  H    0.000150  -0.000299   0.000044   0.000000  -0.001056   0.001052
    13  O   -0.013807  -0.000420   0.000197  -0.000443  -0.000096  -0.000044
    14  Cu   0.030232  -0.003215   0.001604   0.001456  -0.000519   0.000088
    15  Cl   0.006508  -0.000223   0.000226   0.000297  -0.000101  -0.000021
    16  C   -0.001622  -0.000884   0.001055  -0.000594  -0.000146  -0.000091
    17  C   -0.006049   0.001566  -0.001614   0.000911   0.000138   0.000078
    18  C    0.004608  -0.000428   0.000443  -0.000163  -0.000026  -0.000001
    19  H   -0.000175   0.000037  -0.000024   0.000024   0.000001   0.000000
    20  H   -0.000121   0.000015  -0.000025   0.000015   0.000000   0.000000
    21  H    0.000010  -0.000021   0.000024  -0.000008   0.000000  -0.000001
    22  N   -0.030868   0.000382   0.000331  -0.000148   0.000048  -0.000059
    23  H    0.000379   0.000019  -0.000049   0.000003   0.000001   0.000004
    24  H    0.005034  -0.000363   0.000242  -0.000348  -0.000034   0.000001
    25  H    0.000887  -0.000038   0.000074  -0.000006  -0.000012   0.000001
    26  O    0.000195  -0.000065   0.000032  -0.000010  -0.000001  -0.000001
    27  H    0.000135  -0.000056   0.000024  -0.000007  -0.000007  -0.000002
    28  O   -0.000458  -0.000156   0.000007  -0.000117  -0.000020  -0.000001
              13         14         15         16         17         18
     1  C    0.006515   0.035101   0.002077   0.003279  -0.005309   0.001531
     2  C   -0.012212  -0.035172  -0.002443  -0.004515   0.006227  -0.001422
     3  C    0.004503   0.007058  -0.000130   0.001379  -0.001400   0.000027
     4  H    0.000033  -0.000141  -0.000044  -0.000149   0.000228  -0.000053
     5  H    0.000218   0.000853   0.000029   0.000137  -0.000191   0.000033
     6  H   -0.000029  -0.000629  -0.000038  -0.000030   0.000070  -0.000025
     7  N   -0.013807   0.030232   0.006508  -0.001622  -0.006049   0.004608
     8  H   -0.000420  -0.003215  -0.000223  -0.000884   0.001566  -0.000428
     9  H    0.000197   0.001604   0.000226   0.001055  -0.001614   0.000443
    10  H   -0.000443   0.001456   0.000297  -0.000594   0.000911  -0.000163
    11  O   -0.000096  -0.000519  -0.000101  -0.000146   0.000138  -0.000026
    12  H   -0.000044   0.000088  -0.000021  -0.000091   0.000078  -0.000001
    13  O    0.079779  -0.029411  -0.008221  -0.002939   0.004116  -0.000947
    14  Cu  -0.029411   0.752835   0.002506   0.027098  -0.032781   0.003297
    15  Cl  -0.008221   0.002506   0.090427  -0.005129   0.002622   0.001077
    16  C   -0.002939   0.027098  -0.005129  -0.074729   0.084555  -0.008571
    17  C    0.004116  -0.032781   0.002622   0.084555  -0.071498  -0.002902
    18  C   -0.000947   0.003297   0.001077  -0.008571  -0.002902   0.008601
    19  H    0.000036  -0.000267   0.000023   0.001753  -0.001302  -0.000203
    20  H    0.000013  -0.000068   0.000012   0.000627  -0.001176   0.000602
    21  H   -0.000008   0.000349  -0.000094  -0.003548   0.002657   0.000570
    22  N    0.004001  -0.005858  -0.015602  -0.027470   0.024045  -0.002265
    23  H    0.000018  -0.001959   0.000941   0.005365  -0.007175   0.001212
    24  H   -0.000746  -0.000302   0.000416  -0.003644   0.003451  -0.000385
    25  H   -0.000298   0.002392   0.000168  -0.001083   0.000359   0.000172
    26  O   -0.000038  -0.000032  -0.000010  -0.000294   0.000756  -0.000329
    27  H   -0.000076   0.000186  -0.000029  -0.001481   0.001414  -0.000012
    28  O    0.000003   0.001044   0.000292   0.008263  -0.007356   0.000330
              19         20         21         22         23         24
     1  C   -0.000107  -0.000077   0.000053  -0.003471  -0.000084   0.001977
     2  C    0.000175   0.000083  -0.000079   0.001655   0.000162  -0.002508
     3  C   -0.000048  -0.000017   0.000026   0.001180  -0.000075   0.000496
     4  H    0.000002   0.000001  -0.000001  -0.000040   0.000004  -0.000026
     5  H   -0.000004  -0.000001   0.000001   0.000016  -0.000004   0.000049
     6  H    0.000002   0.000001   0.000000   0.000074   0.000000  -0.000049
     7  N   -0.000175  -0.000121   0.000010  -0.030868   0.000379   0.005034
     8  H    0.000037   0.000015  -0.000021   0.000382   0.000019  -0.000363
     9  H   -0.000024  -0.000025   0.000024   0.000331  -0.000049   0.000242
    10  H    0.000024   0.000015  -0.000008  -0.000148   0.000003  -0.000348
    11  O    0.000001   0.000000   0.000000   0.000048   0.000001  -0.000034
    12  H    0.000000   0.000000  -0.000001  -0.000059   0.000004   0.000001
    13  O    0.000036   0.000013  -0.000008   0.004001   0.000018  -0.000746
    14  Cu  -0.000267  -0.000068   0.000349  -0.005858  -0.001959  -0.000302
    15  Cl   0.000023   0.000012  -0.000094  -0.015602   0.000941   0.000416
    16  C    0.001753   0.000627  -0.003548  -0.027470   0.005365  -0.003644
    17  C   -0.001302  -0.001176   0.002657   0.024045  -0.007175   0.003451
    18  C   -0.000203   0.000602   0.000570  -0.002265   0.001212  -0.000385
    19  H   -0.000247   0.000015   0.000154   0.000267  -0.000088   0.000212
    20  H    0.000015  -0.000217   0.000106   0.000042  -0.000089   0.000223
    21  H    0.000154   0.000106   0.000762  -0.000322   0.000385  -0.000232
    22  N    0.000267   0.000042  -0.000322   0.139153   0.002004  -0.004029
    23  H   -0.000088  -0.000089   0.000385   0.002004  -0.000557   0.000195
    24  H    0.000212   0.000223  -0.000232  -0.004029   0.000195  -0.003382
    25  H   -0.000038   0.000102  -0.000025  -0.003614   0.000364   0.000371
    26  O   -0.000024   0.000027  -0.000080  -0.000068   0.000018  -0.000026
    27  H    0.000040   0.000016  -0.000090  -0.000281   0.000092  -0.000061
    28  O   -0.000163  -0.000015   0.000181   0.001160  -0.000291   0.000496
              25         26         27         28
     1  C    0.000300   0.000157   0.000168   0.000577
     2  C   -0.000139  -0.000080  -0.000155   0.000246
     3  C   -0.000058   0.000016   0.000016  -0.000017
     4  H   -0.000013  -0.000003  -0.000004  -0.000007
     5  H    0.000005   0.000004   0.000006   0.000029
     6  H   -0.000009  -0.000001  -0.000002   0.000008
     7  N    0.000887   0.000195   0.000135  -0.000458
     8  H   -0.000038  -0.000065  -0.000056  -0.000156
     9  H    0.000074   0.000032   0.000024   0.000007
    10  H   -0.000006  -0.000010  -0.000007  -0.000117
    11  O   -0.000012  -0.000001  -0.000007  -0.000020
    12  H    0.000001  -0.000001  -0.000002  -0.000001
    13  O   -0.000298  -0.000038  -0.000076   0.000003
    14  Cu   0.002392  -0.000032   0.000186   0.001044
    15  Cl   0.000168  -0.000010  -0.000029   0.000292
    16  C   -0.001083  -0.000294  -0.001481   0.008263
    17  C    0.000359   0.000756   0.001414  -0.007356
    18  C    0.000172  -0.000329  -0.000012   0.000330
    19  H   -0.000038  -0.000024   0.000040  -0.000163
    20  H    0.000102   0.000027   0.000016  -0.000015
    21  H   -0.000025  -0.000080  -0.000090   0.000181
    22  N   -0.003614  -0.000068  -0.000281   0.001160
    23  H    0.000364   0.000018   0.000092  -0.000291
    24  H    0.000371  -0.000026  -0.000061   0.000496
    25  H   -0.002999  -0.000022   0.000002  -0.000127
    26  O   -0.000022  -0.000114  -0.000004  -0.000043
    27  H    0.000002  -0.000004  -0.000094   0.000189
    28  O   -0.000127  -0.000043   0.000189  -0.005122
 Mulliken charges and spin densities:
               1          2
     1  C    0.616927   0.004678
     2  C   -0.058274  -0.006233
     3  C   -0.524069   0.001666
     4  H    0.195479   0.000300
     5  H    0.143756   0.000761
     6  H    0.198839   0.000039
     7  N   -0.611972   0.072776
     8  H    0.244228  -0.000168
     9  H    0.396660  -0.002973
    10  H    0.413354  -0.002437
    11  O   -0.391976  -0.000567
    12  H    0.438332   0.000846
    13  O   -0.513519   0.029696
    14  Cu   0.504834   0.755744
    15  Cl  -0.483160   0.075535
    16  C    0.690949  -0.003408
    17  C   -0.215368  -0.005564
    18  C   -0.532250   0.004772
    19  H    0.173793   0.000050
    20  H    0.178042   0.000096
    21  H    0.176825   0.000767
    22  N   -0.571345   0.080266
    23  H    0.222476   0.000793
    24  H    0.386154  -0.002970
    25  H    0.396745  -0.003284
    26  O   -0.441590  -0.000040
    27  H    0.442778  -0.000074
    28  O   -0.476649  -0.001066
 Sum of Mulliken charges =   1.00000   1.00000
 Mulliken charges and spin densities with hydrogens summed into heavy atoms:
               1          2
     1  C    0.616927   0.004678
     2  C    0.185954  -0.006401
     3  C    0.014005   0.002766
     7  N    0.198042   0.067366
    11  O    0.046355   0.000279
    13  O   -0.513519   0.029696
    14  Cu   0.504834   0.755744
    15  Cl  -0.483160   0.075535
    16  C    0.690949  -0.003408
    17  C    0.007108  -0.004771
    18  C   -0.003589   0.005684
    22  N    0.211554   0.074012
    26  O    0.001188  -0.000113
    28  O   -0.476649  -0.001066
 APT charges:
               1
     1  C    1.600356
     2  C    0.265578
     3  C    0.010561
     4  H    0.029075
     5  H   -0.000199
     6  H    0.013278
     7  N   -0.684405
     8  H    0.047219
     9  H    0.250102
    10  H    0.241582
    11  O   -0.979230
    12  H    0.464040
    13  O   -1.184204
    14  Cu   1.780314
    15  Cl  -0.892732
    16  C    1.533829
    17  C    0.280521
    18  C    0.038511
    19  H   -0.002056
    20  H    0.007459
    21  H    0.021357
    22  N   -0.678957
    23  H    0.045174
    24  H    0.219484
    25  H    0.251746
    26  O   -0.954927
    27  H    0.413429
    28  O   -1.136906
 Sum of APT charges =   1.00000
 APT charges with hydrogens summed into heavy atoms:
               1
     1  C    1.600356
     2  C    0.312797
     3  C    0.052715
     7  N   -0.192721
    11  O   -0.515190
    13  O   -1.184204
    14  Cu   1.780314
    15  Cl  -0.892732
    16  C    1.533829
    17  C    0.325695
    18  C    0.065271
    22  N   -0.207727
    26  O   -0.541498
    28  O   -1.136906
 Electronic spatial extent (au):  <R**2>=           3964.3669
 Charge=              1.0000 electrons
 Dipole moment (field-independent basis, Debye):
    X=              4.2739    Y=            -14.5806    Z=             -6.5807  Tot=             16.5580
 Quadrupole moment (field-independent basis, Debye-Ang):
   XX=            -48.1764   YY=           -104.0861   ZZ=            -76.1039
   XY=             -7.0359   XZ=              1.8326   YZ=             -5.4545
 Traceless Quadrupole moment (field-independent basis, Debye-Ang):
   XX=             27.9457   YY=            -27.9639   ZZ=              0.0182
   XY=             -7.0359   XZ=              1.8326   YZ=             -5.4545
 Octapole moment (field-independent basis, Debye-Ang**2):
  XXX=             95.2787  YYY=            -73.6372  ZZZ=            -13.5599  XYY=             23.3714
  XXY=            -63.5283  XXZ=            -10.9382  XZZ=             -7.6169  YZZ=            -22.8843
  YYZ=            -10.3531  XYZ=              0.0835
 Hexadecapole moment (field-independent basis, Debye-Ang**3):
 XXXX=          -2506.5360 YYYY=          -1318.7457 ZZZZ=           -456.4751 XXXY=           -159.9770
 XXXZ=            118.6643 YYYX=             39.9305 YYYZ=            -33.0079 ZZZX=            -39.9304
 ZZZY=            -71.1707 XXYY=           -696.7980 XXZZ=           -533.2680 YYZZ=           -257.1179
 XXYZ=            -47.2310 YYXZ=            -17.2755 ZZXY=             14.5106
 N-N= 1.564782083103D+03 E-N=-9.636555868130D+03  KE= 2.739085967534D+03
  Exact polarizability: 174.070  -8.868 155.774   4.993   2.724 139.454
 Approx polarizability: 147.399  -6.695 137.388   3.111   0.530 127.129
                          Isotropic Fermi Contact Couplings
        Atom                 a.u.       MegaHertz       Gauss      10(-4) cm-1
     1  C(13)             -0.00195      -2.19439      -0.78301      -0.73197
     2  C(13)             -0.00208      -2.33289      -0.83243      -0.77817
     3  C(13)              0.00125       1.40999       0.50312       0.47032
     4  H(1)               0.00018       0.82077       0.29287       0.27378
     5  H(1)               0.00047       2.08134       0.74267       0.69426
     6  H(1)              -0.00003      -0.13840      -0.04938      -0.04616
     7  N(14)              0.06685      21.60055       7.70761       7.20517
     8  H(1)              -0.00004      -0.18833      -0.06720      -0.06282
     9  H(1)              -0.00133      -5.95890      -2.12628      -1.98768
    10  H(1)              -0.00126      -5.61335      -2.00298      -1.87241
    11  O(17)              0.00484      -2.93604      -1.04765      -0.97936
    12  H(1)               0.00042       1.89263       0.67534       0.63131
    13  O(17)              0.06497     -39.38198     -14.05247     -13.13642
    14  Cu(63)            -0.03527     -41.83633     -14.92824     -13.95510
    15  Cl(35)             0.04279      18.76331       6.69522       6.25877
    16  C(13)              0.00122       1.36755       0.48798       0.45617
    17  C(13)             -0.00213      -2.39723      -0.85539      -0.79963
    18  C(13)              0.00247       2.77468       0.99007       0.92553
    19  H(1)              -0.00002      -0.10687      -0.03813      -0.03565
    20  H(1)               0.00001       0.06402       0.02284       0.02135
    21  H(1)               0.00048       2.13888       0.76321       0.71345
    22  N(14)              0.08395      27.12561       9.67909       9.04813
    23  H(1)               0.00004       0.20070       0.07161       0.06695
    24  H(1)              -0.00121      -5.39387      -1.92467      -1.79920
    25  H(1)              -0.00154      -6.89312      -2.45964      -2.29930
    26  O(17)              0.00004      -0.02495      -0.00890      -0.00832
    27  H(1)               0.00000       0.00612       0.00219       0.00204
    28  O(17)             -0.00274       1.66116       0.59274       0.55410
 --------------------------------------------------------
       Center         ----  Spin Dipole Couplings  ----
                      3XX-RR        3YY-RR        3ZZ-RR
 --------------------------------------------------------
     1   Atom        0.006195      0.003045     -0.009240
     2   Atom        0.005428     -0.000354     -0.005074
     3   Atom        0.004275     -0.001040     -0.003236
     4   Atom        0.000482      0.001108     -0.001590
     5   Atom        0.001193     -0.000257     -0.000936
     6   Atom        0.002522     -0.001014     -0.001507
     7   Atom        0.016827      0.037770     -0.054597
     8   Atom       -0.000908      0.002172     -0.001264
     9   Atom       -0.005278      0.016271     -0.010992
    10   Atom       -0.001307     -0.004267      0.005574
    11   Atom        0.004902     -0.001874     -0.003028
    12   Atom        0.001873     -0.001061     -0.000812
    13   Atom        0.081956     -0.082371      0.000415
    14   Atom        1.756189      0.693296     -2.449485
    15   Atom       -0.135507      0.276414     -0.140907
    16   Atom        0.000656     -0.001107      0.000452
    17   Atom        0.008646     -0.004079     -0.004567
    18   Atom        0.003968     -0.000380     -0.003587
    19   Atom        0.000877      0.000935     -0.001812
    20   Atom        0.002690     -0.001371     -0.001319
    21   Atom        0.001568     -0.000655     -0.000913
    22   Atom        0.106537     -0.054946     -0.051591
    23   Atom        0.007168     -0.004019     -0.003149
    24   Atom       -0.000771      0.003743     -0.002972
    25   Atom        0.007260     -0.005628     -0.001633
    26   Atom        0.000105     -0.000421      0.000316
    27   Atom       -0.000403     -0.000202      0.000605
    28   Atom       -0.003760      0.000944      0.002816
 --------------------------------------------------------
                        XY            XZ            YZ
 --------------------------------------------------------
     1   Atom       -0.006037      0.009134      0.002266
     2   Atom       -0.006180      0.004624     -0.000137
     3   Atom       -0.003326     -0.000003      0.000284
     4   Atom       -0.002408     -0.000392      0.000722
     5   Atom       -0.001606      0.000508     -0.000283
     6   Atom       -0.001621     -0.001063      0.000362
     7   Atom       -0.103131     -0.047130      0.052541
     8   Atom       -0.004648      0.002723     -0.003549
     9   Atom       -0.000859     -0.001060      0.008154
    10   Atom       -0.007583     -0.013638      0.004252
    11   Atom       -0.004305      0.007831     -0.000516
    12   Atom       -0.000987      0.001576     -0.000248
    13   Atom        0.045007      0.111211      0.025065
    14   Atom       -0.614256      1.319203      2.410010
    15   Atom       -0.200249     -0.078650      0.191261
    16   Atom        0.004696     -0.004292     -0.004507
    17   Atom        0.005897     -0.003913     -0.001443
    18   Atom        0.004785      0.000057     -0.000062
    19   Atom        0.002450      0.000234      0.000357
    20   Atom        0.001368      0.001156      0.000243
    21   Atom        0.001339     -0.000666     -0.000179
    22   Atom        0.079538      0.085616      0.035121
    23   Atom        0.000478     -0.003224      0.000535
    24   Atom        0.006142      0.006598      0.014632
    25   Atom       -0.002885      0.015729     -0.005835
    26   Atom        0.001739     -0.001799     -0.001570
    27   Atom        0.001039     -0.001352     -0.001496
    28   Atom        0.004144     -0.004175     -0.009241
 --------------------------------------------------------


 ---------------------------------------------------------------------------------
              Anisotropic Spin Dipole Couplings in Principal Axis System
 ---------------------------------------------------------------------------------

       Atom             a.u.   MegaHertz   Gauss  10(-4) cm-1        Axes

              Baa    -0.0147    -1.976    -0.705    -0.659 -0.4485 -0.2614  0.8547
     1 C(13)  Bbb     0.0020     0.267     0.095     0.089  0.3074  0.8528  0.4221
              Bcc     0.0127     1.709     0.610     0.570  0.8392 -0.4521  0.3022
 
              Baa    -0.0077    -1.028    -0.367    -0.343 -0.4612 -0.3750  0.8042
     2 C(13)  Bbb    -0.0027    -0.368    -0.131    -0.123  0.2939  0.7906  0.5372
              Bcc     0.0104     1.396     0.498     0.466  0.8372 -0.4841  0.2544
 
              Baa    -0.0033    -0.447    -0.159    -0.149 -0.1379 -0.3163  0.9386
     3 C(13)  Bbb    -0.0025    -0.342    -0.122    -0.114  0.4115  0.8437  0.3447
              Bcc     0.0059     0.789     0.281     0.263  0.9009 -0.4338 -0.0138
 
              Baa    -0.0019    -0.993    -0.354    -0.331 -0.3839 -0.5000  0.7763
     4 H(1)   Bbb    -0.0015    -0.796    -0.284    -0.266  0.6588  0.4408  0.6097
              Bcc     0.0034     1.789     0.639     0.597 -0.6470  0.7455  0.1602
 
              Baa    -0.0013    -0.693    -0.247    -0.231  0.5562  0.8192 -0.1400
     5 H(1)   Bbb    -0.0010    -0.551    -0.197    -0.184 -0.0685  0.2131  0.9746
              Bcc     0.0023     1.245     0.444     0.415  0.8282 -0.5325  0.1746
 
              Baa    -0.0018    -0.949    -0.339    -0.317  0.3137  0.2282  0.9217
     6 H(1)   Bbb    -0.0016    -0.869    -0.310    -0.290  0.2732  0.9080 -0.3178
              Bcc     0.0034     1.818     0.649     0.607  0.9094 -0.3515 -0.2225
 
              Baa    -0.0784    -3.025    -1.079    -1.009  0.1255 -0.3142  0.9410
     7 N(14)  Bbb    -0.0763    -2.944    -1.050    -0.982  0.7622  0.6377  0.1113
              Bcc     0.1548     5.969     2.130     1.991 -0.6350  0.7033  0.3195
 
              Baa    -0.0043    -2.285    -0.815    -0.762  0.8373  0.5308 -0.1314
     8 H(1)   Bbb    -0.0035    -1.849    -0.660    -0.617 -0.1409  0.4416  0.8861
              Bcc     0.0077     4.134     1.475     1.379 -0.5283  0.7234 -0.4445
 
              Baa    -0.0133    -7.109    -2.537    -2.371  0.0986 -0.2617  0.9601
     9 H(1)   Bbb    -0.0053    -2.802    -1.000    -0.935  0.9940  0.0710 -0.0827
              Bcc     0.0186     9.911     3.536     3.306 -0.0465  0.9625  0.2671
 
              Baa    -0.0135    -7.219    -2.576    -2.408  0.7786  0.4258  0.4610
    10 H(1)   Bbb    -0.0055    -2.920    -1.042    -0.974 -0.1552  0.8425 -0.5159
              Bcc     0.0190    10.139     3.618     3.382 -0.6081  0.3301  0.7220
 
              Baa    -0.0084     0.609     0.217     0.203 -0.5539 -0.3031  0.7755
    11 O(17)  Bbb    -0.0025     0.182     0.065     0.061  0.0866  0.9054  0.4156
              Bcc     0.0109    -0.792    -0.282    -0.264  0.8281 -0.2973  0.4752
 
              Baa    -0.0016    -0.877    -0.313    -0.292 -0.4675 -0.4752  0.7454
    12 H(1)   Bbb    -0.0012    -0.648    -0.231    -0.216 -0.0038  0.8443  0.5359
              Bcc     0.0029     1.524     0.544     0.508  0.8840 -0.2478  0.3965
 
              Baa    -0.0943     6.824     2.435     2.276 -0.3200  0.9388  0.1273
    13 O(17)  Bbb    -0.0757     5.480     1.955     1.828 -0.4983 -0.2810  0.8202
              Bcc     0.1700   -12.304    -4.390    -4.104  0.8058  0.1991  0.5577
 
              Baa    -4.1146  -582.552  -207.869  -194.318 -0.2402 -0.4593  0.8552
    14 Cu(63) Bbb     1.9536   276.600    98.698    92.264 -0.4535  0.8320  0.3195
              Bcc     2.1610   305.952   109.171   102.054  0.8583  0.3110  0.4082
 
              Baa    -0.2172   -11.370    -4.057    -3.793  0.8853  0.1956  0.4220
    15 Cl(35) Bbb    -0.2151   -11.257    -4.017    -3.755 -0.3013 -0.4499  0.8407
              Bcc     0.4323    22.627     8.074     7.547 -0.3543  0.8714  0.3394
 
              Baa    -0.0053    -0.710    -0.253    -0.237 -0.4077  0.8411  0.3556
    16 C(13)  Bbb    -0.0037    -0.502    -0.179    -0.167  0.6851  0.0243  0.7280
              Bcc     0.0090     1.211     0.432     0.404  0.6037  0.5404 -0.5862
 
              Baa    -0.0064    -0.859    -0.306    -0.287 -0.3859  0.9168 -0.1024
    17 C(13)  Bbb    -0.0056    -0.752    -0.268    -0.251  0.1876  0.1866  0.9644
              Bcc     0.0120     1.611     0.575     0.537  0.9033  0.3530 -0.2440
 
              Baa    -0.0036    -0.487    -0.174    -0.162 -0.2424  0.3741  0.8951
    18 C(13)  Bbb    -0.0034    -0.459    -0.164    -0.153 -0.4841  0.7529 -0.4458
              Bcc     0.0070     0.946     0.338     0.316  0.8407  0.5414  0.0014
 
              Baa    -0.0019    -0.996    -0.355    -0.332  0.1251 -0.2323  0.9646
    19 H(1)   Bbb    -0.0015    -0.812    -0.290    -0.271  0.7035 -0.6648 -0.2513
              Bcc     0.0034     1.809     0.645     0.603  0.6996  0.7100  0.0803
 
              Baa    -0.0018    -0.980    -0.350    -0.327 -0.3576  0.8420  0.4040
    20 H(1)   Bbb    -0.0016    -0.835    -0.298    -0.279 -0.0910 -0.4620  0.8822
              Bcc     0.0034     1.815     0.648     0.605  0.9294  0.2787  0.2419
 
              Baa    -0.0013    -0.712    -0.254    -0.237 -0.4581  0.8023 -0.3828
    21 H(1)   Bbb    -0.0010    -0.536    -0.191    -0.179  0.0074  0.4341  0.9008
              Bcc     0.0023     1.248     0.445     0.416  0.8889  0.4098 -0.2048
 
              Baa    -0.0891    -3.437    -1.226    -1.146 -0.3406 -0.1596  0.9266
    22 N(14)  Bbb    -0.0875    -3.376    -1.205    -1.126 -0.3856  0.9225  0.0172
              Bcc     0.1767     6.813     2.431     2.273  0.8575  0.3515  0.3757
 
              Baa    -0.0047    -2.506    -0.894    -0.836 -0.2147  0.6940 -0.6873
    23 H(1)   Bbb    -0.0034    -1.816    -0.648    -0.606  0.1727  0.7196  0.6726
              Bcc     0.0081     4.322     1.542     1.442  0.9613  0.0258 -0.2743
 
              Baa    -0.0148    -7.888    -2.814    -2.631 -0.1164 -0.5916  0.7978
    24 H(1)   Bbb    -0.0046    -2.440    -0.871    -0.814  0.9065 -0.3915 -0.1580
              Bcc     0.0194    10.328     3.685     3.445  0.4058  0.7049  0.5818
 
              Baa    -0.0146    -7.788    -2.779    -2.598 -0.5185  0.3429  0.7834
    25 H(1)   Bbb    -0.0059    -3.134    -1.118    -1.045  0.3790  0.9133 -0.1489
              Bcc     0.0205    10.922     3.897     3.643  0.7665 -0.2197  0.6035
 
              Baa    -0.0019     0.139     0.050     0.046 -0.6374  0.7700  0.0280
    26 O(17)  Bbb    -0.0015     0.110     0.039     0.037  0.4830  0.3709  0.7932
              Bcc     0.0034    -0.248    -0.089    -0.083 -0.6004 -0.5191  0.6083
 
              Baa    -0.0013    -0.719    -0.257    -0.240 -0.3255  0.8459  0.4224
    27 H(1)   Bbb    -0.0013    -0.716    -0.255    -0.239  0.8131  0.0224  0.5817
              Bcc     0.0027     1.435     0.512     0.479 -0.4826 -0.5328  0.6951
 
              Baa    -0.0074     0.539     0.192     0.180 -0.1482  0.7642  0.6277
    28 O(17)  Bbb    -0.0058     0.416     0.149     0.139  0.9332 -0.1021  0.3445
              Bcc     0.0132    -0.955    -0.341    -0.319 -0.3274 -0.6368  0.6981
 

 ---------------------------------------------------------------------------------

 No NMR shielding tensors so no spin-rotation constants.
 Leave Link  601 at Fri Jul  2 12:03:08 2021, MaxMem=  4294967296 cpu:         9.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     252
 Leave Link  701 at Fri Jul  2 12:03:17 2021, MaxMem=  4294967296 cpu:       140.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Fri Jul  2 12:03:17 2021, MaxMem=  4294967296 cpu:         0.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Fri Jul  2 12:06:53 2021, MaxMem=  4294967296 cpu:      3450.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l716.exe)
 Dipole        = 1.68146605D+00-5.73646379D+00-2.58903965D+00
 Polarizability= 1.74069598D+02-8.86756043D+00 1.55774469D+02
                 4.99288071D+00 2.72363005D+00 1.39454387D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.001612788    0.003407398    0.000799835
      2        6          -0.001482744    0.000070337   -0.001058730
      3        6           0.000620546   -0.000024985    0.000447429
      4        1          -0.000120040   -0.000080415    0.000091950
      5        1           0.000240558    0.000259463   -0.000267402
      6        1           0.000063788    0.000116347    0.000082064
      7        7          -0.000156341    0.005376759    0.002706237
      8        1           0.000309107    0.000077985    0.000338597
      9        1           0.000776356    0.000596127    0.000764040
     10        1          -0.000793063   -0.003463527    0.000825821
     11        8          -0.000626290   -0.000652908   -0.000453974
     12        1          -0.000172805   -0.000176236   -0.000139081
     13        8           0.002370842   -0.001337916    0.002464692
     14       29           0.003807606   -0.001060191   -0.011867837
     15       17          -0.002901906   -0.004382086    0.003625761
     16        6           0.000917677    0.000083601   -0.000362799
     17        6           0.000148610    0.000203549   -0.001255761
     18        6          -0.000208347   -0.000146614    0.000328849
     19        1          -0.000043655   -0.000091411   -0.000004893
     20        1           0.000125335   -0.000045243    0.000002261
     21        1          -0.000145761    0.000095005   -0.000018551
     22        7          -0.002584591    0.000286668    0.001027501
     23        1          -0.000062339   -0.000013011    0.000077507
     24        1          -0.000058874    0.000232278   -0.000014355
     25        1          -0.000263416    0.000171225    0.000374703
     26        8          -0.000444210    0.000185331    0.000479390
     27        1           0.000055147    0.000012432   -0.000066119
     28        8          -0.000983978    0.000300039    0.001072863
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.011867837 RMS     0.001876606
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 GSVD:  received Info=                   1 from GESDD.
 Leave Link  716 at Fri Jul  2 12:06:54 2021, MaxMem=  4294967296 cpu:         1.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.005739361 RMS     0.001106949
 Search for a local minimum.
 Step number   1 out of a maximum of  162
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .11069D-02 SwitMx=.10000D-02 MixMth= 1
 Mixed Optimization -- RFO/linear search
 Second derivative matrix not updated -- analytic derivatives used.
 ITU=  0
     Eigenvalues ---   -0.00561   0.00038   0.00139   0.00256   0.00282
     Eigenvalues ---    0.00304   0.00467   0.01114   0.01273   0.01750
     Eigenvalues ---    0.01952   0.02247   0.02713   0.02854   0.03240
     Eigenvalues ---    0.03740   0.03866   0.04050   0.04191   0.04472
     Eigenvalues ---    0.04707   0.04720   0.04779   0.04834   0.04897
     Eigenvalues ---    0.04989   0.05512   0.05619   0.05766   0.05855
     Eigenvalues ---    0.06086   0.07061   0.07704   0.09029   0.09403
     Eigenvalues ---    0.10654   0.11741   0.12811   0.13345   0.13415
     Eigenvalues ---    0.13770   0.14488   0.15463   0.15995   0.16312
     Eigenvalues ---    0.17294   0.17912   0.18158   0.19967   0.21174
     Eigenvalues ---    0.24215   0.24794   0.25978   0.29955   0.30323
     Eigenvalues ---    0.31981   0.33849   0.34258   0.35657   0.35890
     Eigenvalues ---    0.35954   0.36112   0.36187   0.36261   0.36653
     Eigenvalues ---    0.36901   0.37289   0.46805   0.47114   0.47749
     Eigenvalues ---    0.48255   0.48444   0.51224   0.55246   0.55887
     Eigenvalues ---    0.58241   0.82263   0.90676
 Eigenvalue     1 is  -5.61D-03 should be greater than     0.000000 Eigenvector:
                          D32       D34       A53       D30       D4
   1                   -0.28544  -0.26929  -0.26177  -0.26076   0.24308
                          D6        D1        D5        D3        D9
   1                    0.23348   0.23236   0.23132   0.22276  -0.22272
 RFO step:  Lambda=-5.81351577D-03 EMin=-5.61191796D-03
 I=     1 Eig=   -5.61D-03 Dot1= -4.04D-04
 I=     1 Stepn= -6.00D-01 RXN=   6.00D-01 EDone=F
 Mixed    1 eigenvectors in step.  Raw Step.Grad=  4.04D-04.
 RFO eigenvector is Hessian eigenvector with negative curvature.
 Taking step of  6.00D-01 in eigenvector direction(s).  Step.Grad=  1.07D-05.
 Linear search not attempted -- first point.
 Iteration  1 RMS(Cart)=  0.19811944 RMS(Int)=  0.00976124
 Iteration  2 RMS(Cart)=  0.02351721 RMS(Int)=  0.00157824
 Iteration  3 RMS(Cart)=  0.00027252 RMS(Int)=  0.00157347
 Iteration  4 RMS(Cart)=  0.00000049 RMS(Int)=  0.00157347
 ITry= 1 IFail=0 DXMaxC= 9.08D-01 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.86097   0.00027   0.00000  -0.00662  -0.00441   2.85656
    R2        2.45888   0.00101   0.00000   0.00321   0.00321   2.46210
    R3        2.30754  -0.00235   0.00000  -0.00268  -0.00211   2.30543
    R4        2.88025  -0.00061   0.00000   0.00636   0.00636   2.88661
    R5        2.77218   0.00041   0.00000  -0.00107   0.00030   2.77248
    R6        2.05747  -0.00014   0.00000  -0.00024  -0.00024   2.05723
    R7        2.04896   0.00003   0.00000  -0.00007  -0.00007   2.04889
    R8        2.05204  -0.00004   0.00000  -0.00184  -0.00184   2.05020
    R9        2.05164   0.00008   0.00000   0.00057   0.00057   2.05221
   R10        1.90617   0.00015   0.00000  -0.00090  -0.00090   1.90527
   R11        1.91309   0.00065   0.00000   0.00094   0.00094   1.91402
   R12        3.90807  -0.00207   0.00000  -0.01189  -0.01313   3.89493
   R13        1.81388   0.00023   0.00000   0.00183   0.00183   1.81571
   R14        3.89259  -0.00390   0.00000   0.02560   0.02387   3.91646
   R15        4.34297  -0.00574   0.00000  -0.00991  -0.00991   4.33306
   R16        3.87857  -0.00290   0.00000   0.01756   0.01763   3.89620
   R17        2.86127  -0.00098   0.00000  -0.00020  -0.00020   2.86107
   R18        2.48362  -0.00060   0.00000  -0.00159  -0.00159   2.48203
   R19        2.28655   0.00078   0.00000   0.00109   0.00109   2.28763
   R20        2.87685  -0.00003   0.00000   0.00000   0.00000   2.87685
   R21        2.78300  -0.00066   0.00000   0.00187   0.00187   2.78486
   R22        2.05523  -0.00005   0.00000   0.00013   0.00013   2.05535
   R23        2.05324   0.00010   0.00000  -0.00033  -0.00033   2.05291
   R24        2.05010   0.00003   0.00000  -0.00029  -0.00029   2.04982
   R25        2.04701  -0.00009   0.00000   0.00032   0.00032   2.04733
   R26        1.91140  -0.00020   0.00000   0.00045   0.00045   1.91185
   R27        1.90885   0.00030   0.00000  -0.00039  -0.00039   1.90846
   R28        1.81890   0.00002   0.00000   0.00006   0.00006   1.81896
    A1        2.10253  -0.00071   0.00000  -0.01685  -0.01593   2.08660
    A2        2.11163  -0.00019   0.00000   0.01076   0.00891   2.12054
    A3        2.06855   0.00090   0.00000   0.00626   0.00719   2.07574
    A4        1.99686   0.00023   0.00000  -0.00988  -0.00979   1.98707
    A5        1.86265   0.00027   0.00000   0.01310   0.01264   1.87529
    A6        1.83075  -0.00014   0.00000  -0.00029  -0.00015   1.83060
    A7        1.98058  -0.00057   0.00000  -0.00793  -0.00739   1.97320
    A8        1.91033   0.00022   0.00000   0.00936   0.00928   1.91961
    A9        1.87299   0.00001   0.00000  -0.00364  -0.00388   1.86911
   A10        1.89844   0.00038   0.00000  -0.00004  -0.00007   1.89837
   A11        1.95575  -0.00066   0.00000   0.00942   0.00941   1.96516
   A12        1.94597  -0.00011   0.00000  -0.00731  -0.00730   1.93867
   A13        1.86347   0.00015   0.00000   0.00502   0.00498   1.86845
   A14        1.89697  -0.00006   0.00000   0.00123   0.00123   1.89819
   A15        1.90060   0.00033   0.00000  -0.00789  -0.00788   1.89273
   A16        1.90320   0.00149   0.00000  -0.00464  -0.00331   1.89989
   A17        1.92401  -0.00081   0.00000   0.00319   0.00430   1.92831
   A18        1.94188  -0.00197   0.00000   0.00950   0.00480   1.94669
   A19        1.86363  -0.00103   0.00000  -0.00275  -0.00328   1.86035
   A20        2.00258  -0.00058   0.00000   0.01683   0.01828   2.02086
   A21        1.82500   0.00292   0.00000  -0.02341  -0.02196   1.80304
   A22        1.98791   0.00026   0.00000  -0.01155  -0.01155   1.97636
   A23        2.01146  -0.00006   0.00000  -0.01667  -0.02235   1.98911
   A24        1.36839   0.00120   0.00000   0.00000   0.00331   1.37169
   A25        1.69091  -0.00055   0.00000   0.01341   0.02043   1.71134
   A26        1.62425  -0.00133   0.00000   0.00588   0.01346   1.63771
   A27        1.60481   0.00120   0.00000   0.00489   0.00514   1.60996
   A28        1.97585   0.00080   0.00000   0.00142   0.00142   1.97727
   A29        2.15939  -0.00184   0.00000   0.00063   0.00062   2.16002
   A30        2.14715   0.00103   0.00000  -0.00209  -0.00209   2.14506
   A31        1.98282   0.00121   0.00000  -0.00664  -0.00666   1.97617
   A32        1.90048  -0.00218   0.00000   0.00148   0.00150   1.90197
   A33        1.82537   0.00018   0.00000  -0.00083  -0.00084   1.82453
   A34        1.97202   0.00073   0.00000   0.01019   0.01020   1.98222
   A35        1.90929  -0.00031   0.00000  -0.00106  -0.00106   1.90823
   A36        1.86455   0.00030   0.00000  -0.00396  -0.00396   1.86059
   A37        1.94065  -0.00004   0.00000  -0.00034  -0.00035   1.94031
   A38        1.90861   0.00024   0.00000   0.00297   0.00297   1.91158
   A39        1.92980  -0.00024   0.00000  -0.00348  -0.00348   1.92632
   A40        1.89624  -0.00005   0.00000   0.00203   0.00202   1.89826
   A41        1.89455   0.00010   0.00000  -0.00100  -0.00100   1.89355
   A42        1.89305  -0.00001   0.00000  -0.00011  -0.00011   1.89294
   A43        1.98387  -0.00314   0.00000  -0.02905  -0.02843   1.95544
   A44        1.93843   0.00071   0.00000   0.01238   0.01178   1.95021
   A45        1.88751   0.00099   0.00000   0.01132   0.01096   1.89848
   A46        1.91094   0.00090   0.00000   0.00746   0.00759   1.91854
   A47        1.89264   0.00121   0.00000   0.00088   0.00131   1.89395
   A48        1.84449  -0.00047   0.00000  -0.00124  -0.00162   1.84287
   A49        1.91739   0.00014   0.00000  -0.00072  -0.00072   1.91668
   A50        3.29572   0.00065   0.00000   0.01830   0.02557   3.32129
   A51        3.22906  -0.00013   0.00000   0.01078   0.01860   3.24766
   A52        3.16007   0.00367   0.00000   0.10196   0.09938   3.25945
   A53        3.30562  -0.00221   0.00000   0.15706   0.15609   3.46171
    D1       -0.70669  -0.00004   0.00000  -0.13941  -0.13944  -0.84613
    D2       -2.91252   0.00033   0.00000  -0.13235  -0.13272  -3.04524
    D3        1.38675   0.00026   0.00000  -0.13365  -0.13365   1.25310
    D4        2.46872   0.00001   0.00000  -0.14585  -0.14628   2.32244
    D5        0.26289   0.00039   0.00000  -0.13879  -0.13956   0.12333
    D6       -1.72102   0.00032   0.00000  -0.14009  -0.14049  -1.86151
    D7        0.03954  -0.00001   0.00000  -0.09824  -0.09841  -0.05887
    D8       -3.13505  -0.00008   0.00000  -0.09187  -0.09170   3.05643
    D9        0.09110   0.00087   0.00000   0.13363   0.13391   0.22501
   D10       -3.01732   0.00096   0.00000   0.12776   0.12755  -2.88977
   D11       -3.09407  -0.00002   0.00000  -0.01854  -0.01848  -3.11255
   D12        1.13299  -0.00005   0.00000  -0.03033  -0.03029   1.10270
   D13       -1.00247   0.00008   0.00000  -0.02156  -0.02149  -1.02396
   D14       -0.95088   0.00006   0.00000  -0.01516  -0.01516  -0.96604
   D15       -3.00701   0.00004   0.00000  -0.02695  -0.02698  -3.03398
   D16        1.14072   0.00017   0.00000  -0.01818  -0.01818   1.12255
   D17        1.14069  -0.00014   0.00000  -0.01842  -0.01846   1.12223
   D18       -0.91544  -0.00016   0.00000  -0.03021  -0.03027  -0.94571
   D19       -3.05089  -0.00004   0.00000  -0.02143  -0.02148  -3.07237
   D20       -2.70008   0.00025   0.00000   0.04428   0.04471  -2.65537
   D21        1.54246   0.00109   0.00000   0.04851   0.04817   1.59063
   D22       -0.47399  -0.00083   0.00000   0.06964   0.06965  -0.40434
   D23        1.36757   0.00015   0.00000   0.05258   0.05293   1.42050
   D24       -0.67308   0.00098   0.00000   0.05681   0.05639  -0.61669
   D25       -2.68953  -0.00093   0.00000   0.07794   0.07787  -2.61166
   D26       -0.74512   0.00022   0.00000   0.04831   0.04856  -0.69656
   D27       -2.78576   0.00106   0.00000   0.05254   0.05202  -2.73374
   D28        1.48097  -0.00085   0.00000   0.07367   0.07350   1.55447
   D29        0.42247   0.00105   0.00000  -0.01274  -0.01200   0.41047
   D30       -2.55025  -0.00092   0.00000   0.15646   0.15600  -2.39425
   D31        2.59350   0.00098   0.00000   0.00206   0.00226   2.59576
   D32       -0.37922  -0.00099   0.00000   0.17126   0.17026  -0.20896
   D33       -1.65424   0.00130   0.00000  -0.00763  -0.00667  -1.66090
   D34        1.65623  -0.00067   0.00000   0.16158   0.16134   1.81756
   D35       -0.28940  -0.00142   0.00000  -0.06462  -0.06494  -0.35434
   D36        2.89627   0.00201   0.00000   0.06421   0.06184   2.95811
   D37        1.65549   0.00034   0.00000   0.00618   0.00988   1.66537
   D38       -0.44730   0.00018   0.00000   0.04696   0.05036  -0.39693
   D39       -2.50246   0.00026   0.00000  -0.01447  -0.01380  -2.51626
   D40        1.97566   0.00139   0.00000   0.08134   0.07859   2.05425
   D41       -0.18849   0.00201   0.00000   0.08374   0.08095  -0.10754
   D42       -2.20493   0.00161   0.00000   0.07186   0.06976  -2.13517
   D43       -1.18441  -0.00228   0.00000  -0.02062  -0.02078  -1.20519
   D44        2.93462  -0.00166   0.00000  -0.01822  -0.01843   2.91620
   D45        0.91819  -0.00206   0.00000  -0.03010  -0.02962   0.88857
   D46       -0.70474  -0.00012   0.00000  -0.01706  -0.01706  -0.72181
   D47       -2.91907  -0.00025   0.00000  -0.02676  -0.02676  -2.94583
   D48        1.37607   0.00027   0.00000  -0.02248  -0.02248   1.35359
   D49        2.47867  -0.00016   0.00000  -0.01573  -0.01574   2.46293
   D50        0.26435  -0.00029   0.00000  -0.02544  -0.02544   0.23891
   D51       -1.72370   0.00023   0.00000  -0.02116  -0.02115  -1.74486
   D52       -3.08234   0.00004   0.00000   0.00590   0.00590  -3.07644
   D53        0.01777   0.00000   0.00000   0.00466   0.00466   0.02243
   D54       -1.07480   0.00076   0.00000   0.00631   0.00632  -1.06848
   D55        3.11440   0.00068   0.00000   0.00208   0.00208   3.11648
   D56        1.03110   0.00069   0.00000   0.00249   0.00250   1.03360
   D57        1.10153  -0.00062   0.00000   0.01132   0.01131   1.11284
   D58       -0.99246  -0.00070   0.00000   0.00708   0.00707  -0.98539
   D59       -3.07576  -0.00069   0.00000   0.00749   0.00749  -3.06827
   D60       -3.10702   0.00001   0.00000   0.01210   0.01210  -3.09492
   D61        1.08218  -0.00007   0.00000   0.00787   0.00786   1.09004
   D62       -1.00112  -0.00006   0.00000   0.00828   0.00828  -0.99284
   D63       -0.62233   0.00084   0.00000   0.00660   0.00684  -0.61549
   D64        1.55664   0.00018   0.00000   0.00733   0.00729   1.56393
   D65       -2.72204   0.00075   0.00000   0.01030   0.01014  -2.71189
   D66       -2.84281   0.00042   0.00000   0.00653   0.00674  -2.83607
   D67       -0.66384  -0.00024   0.00000   0.00726   0.00719  -0.65665
   D68        1.34066   0.00033   0.00000   0.01023   0.01005   1.35071
   D69        1.33998   0.00018   0.00000   0.00438   0.00461   1.34458
   D70       -2.76424  -0.00049   0.00000   0.00511   0.00505  -2.75919
   D71       -0.75973   0.00008   0.00000   0.00808   0.00791  -0.75182
         Item               Value     Threshold  Converged?
 Maximum Force            0.005739     0.000450     NO 
 RMS     Force            0.001107     0.000300     NO 
 Maximum Displacement     0.908147     0.001800     NO 
 RMS     Displacement     0.206369     0.001200     NO 
 Predicted change in Energy=-1.405163D-03
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Fri Jul  2 12:06:54 2021, MaxMem=  4294967296 cpu:         1.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.189289   -0.757802   -0.765209
      2          6           0       -1.765413   -1.971761    0.029552
      3          6           0       -2.933231   -2.799353    0.563061
      4          1           0       -2.538632   -3.627289    1.141303
      5          1           0       -3.538960   -3.225192   -0.229908
      6          1           0       -3.575591   -2.201409    1.202744
      7          7           0       -0.857810   -1.510860    1.086103
      8          1           0       -1.173490   -2.567066   -0.663536
      9          1           0       -0.224807   -2.259504    1.321392
     10          1           0       -1.375989   -1.294588    1.929073
     11          8           0       -3.086584   -0.883834   -1.701417
     12          1           0       -3.370220   -1.792100   -1.834859
     13          8           0       -1.689846    0.338024   -0.570088
     14         29           0        0.022685    0.287128    0.596061
     15         17           0        0.563524    2.474226    0.169734
     16          6           0        2.229790   -0.630159   -1.143712
     17          6           0        2.904440   -0.115885    0.110323
     18          6           0        4.214874   -0.825609    0.421205
     19          1           0        4.056154   -1.887333    0.587678
     20          1           0        4.657717   -0.395015    1.312881
     21          1           0        4.911984   -0.706910   -0.399587
     22          7           0        1.937999   -0.149044    1.222369
     23          1           0        3.103474    0.933045   -0.097297
     24          1           0        1.983899   -1.043725    1.692463
     25          1           0        2.218216    0.534196    1.911272
     26          8           0        3.068584   -0.858420   -2.128309
     27          1           0        2.583107   -1.126310   -2.915108
     28          8           0        1.032833   -0.774651   -1.252704
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.511625   0.000000
     3  C    2.546700   1.527527   0.000000
     4  H    3.462771   2.138838   1.084227   0.000000
     5  H    2.862896   2.187207   1.084917   1.744293   0.000000
     6  H    2.806898   2.169299   1.085982   1.764140   1.761240
     7  N    2.401518   1.467131   2.498231   2.703235   3.443746
     8  H    2.077407   1.088638   2.157588   2.499025   2.493313
     9  H    3.235460   2.031038   2.863925   2.693892   3.784534
    10  H    2.865092   2.053873   2.560334   2.722832   3.614813
    11  O    1.302885   2.434200   2.969948   3.988464   2.802131
    12  H    1.899611   2.466517   2.637335   3.594021   2.158261
    13  O    1.219980   2.387548   3.559939   4.401477   4.028828
    14  Cu   2.799601   2.936122   4.273745   4.709596   5.069905
    15  Cl   4.347195   5.020996   6.339766   6.913451   7.033737
    16  C    4.437095   4.374711   5.854508   6.077988   6.391221
    17  C    5.208136   5.025766   6.440836   6.558956   7.162468
    18  C    6.513484   6.101712   7.416953   7.346959   8.142720
    19  H    6.489353   5.848870   7.048680   6.842891   7.755261
    20  H    7.164605   6.737185   7.997848   7.890784   8.807702
    21  H    7.110861   6.809673   8.176333   8.149518   8.819807
    22  N    4.621208   4.296554   5.584596   5.669656   6.447393
    23  H    5.596285   5.670984   7.128021   7.359629   7.837758
    24  H    4.851535   4.205218   5.341904   5.237544   6.241496
    25  H    5.315911   5.068530   6.282327   6.366978   7.201578
    26  O    5.432623   5.409568   6.858023   7.056761   7.270844
    27  H    5.247250   5.319347   6.732513   6.995826   7.006805
    28  O    3.258834   3.302641   4.808959   5.159862   5.287017
                    6          7          8          9         10
     6  H    0.000000
     7  N    2.806563   0.000000
     8  H    3.063788   2.067961   0.000000
     9  H    3.353387   1.008227   2.221381   0.000000
    10  H    2.487595   1.012858   2.895139   1.620357   0.000000
    11  O    3.226342   3.623653   2.751435   4.384018   4.034268
    12  H    3.071928   3.863071   2.607334   4.480402   4.288549
    13  O    3.625974   2.617943   2.952102   3.531457   3.001622
    14  Cu   4.416840   2.061110   3.341234   2.659454   2.497006
    15  Cl   6.329372   4.329068   5.396868   4.935178   4.589220
    16  C    6.455783   3.909090   3.945186   3.841426   4.783839
    17  C    6.894461   4.129482   4.820441   3.981705   4.797839
    18  C    7.949526   5.161762   5.765744   4.751543   5.809591
    19  H    7.662929   4.953504   5.420032   4.359298   5.626621
    20  H    8.429861   5.631836   6.528936   5.226417   6.131438
    21  H    8.765838   6.012000   6.368897   5.635507   6.731020
    22  N    5.883219   3.112823   4.368620   3.023505   3.576901
    23  H    7.491650   4.802591   5.555522   4.825195   5.397603
    24  H    5.699823   2.942991   4.223790   2.548370   3.377538
    25  H    6.446219   3.784851   5.267934   3.757802   4.032750
    26  O    7.552787   5.116121   4.802106   4.970905   6.033806
    27  H    7.486128   5.291265   4.610573   5.207346   6.258503
    28  O    5.413172   3.096216   2.903056   3.226828   4.024483
                   11         12         13         14         15
    11  O    0.000000
    12  H    0.960834   0.000000
    13  O    2.173412   2.993448   0.000000
    14  Cu   4.039445   4.663085   2.072500   0.000000
    15  Cl   5.301044   6.139566   3.191923   2.292958   0.000000
    16  C    5.351562   5.760894   4.077985   2.956271   3.760157
    17  C    6.305911   6.779733   4.666525   2.950063   3.491717
    18  C    7.603959   7.972300   6.099378   4.340876   4.927930
    19  H    7.567409   7.812092   6.269701   4.582273   5.603243
    20  H    8.324611   8.735438   6.661417   4.739480   5.128523
    21  H    8.105749   8.475408   6.686189   5.087698   5.417828
    22  N    5.859597   6.342197   4.075708   2.061780   3.143050
    23  H    6.647637   7.235624   4.853195   3.223231   2.982933
    24  H    6.103587   6.455125   4.530427   2.611441   4.088049
    25  H    6.572917   7.118691   4.633420   2.571221   3.087827
    26  O    6.170006   6.512762   5.148027   4.244052   4.760551
    27  H    5.803209   6.087062   5.089354   4.569670   5.153525
    28  O    4.145221   4.556422   3.019435   2.359175   3.577538
                   16         17         18         19         20
    16  C    0.000000
    17  C    1.514013   0.000000
    18  C    2.535296   1.522364   0.000000
    19  H    2.813149   2.166181   1.086354   0.000000
    20  H    3.461933   2.144305   1.084716   1.764882   0.000000
    21  H    2.784561   2.153962   1.083398   1.760834   1.759113
    22  N    2.432068   1.473686   2.506743   2.812661   2.732318
    23  H    2.074106   1.087647   2.144042   3.054721   2.483550
    24  H    2.876697   2.052181   2.576999   2.495289   2.777447
    25  H    3.269371   2.033943   2.838312   3.315678   2.678185
    26  O    1.313434   2.364271   2.795546   3.067661   3.818623
    27  H    1.873191   3.205846   3.726133   3.875376   4.765994
    28  O    1.210563   2.407224   3.595824   3.710194   4.457145
                   21         22         23         24         25
    21  H    0.000000
    22  N    3.433153   0.000000
    23  H    2.459988   2.066583   0.000000
    24  H    3.614388   1.011707   2.892112   0.000000
    25  H    3.759894   1.009914   2.230944   1.610161   0.000000
    26  O    2.531711   3.606727   2.708426   3.976075   4.356687
    27  H    3.453609   4.299992   3.528709   4.647105   5.117067
    28  O    3.972432   2.708634   2.922114   3.106595   3.623390
                   26         27         28
    26  O    0.000000
    27  H    0.962552   0.000000
    28  O    2.217653   2.300131   0.000000
 Stoichiometry    C6H14ClCuN2O4(1+,2)
 Framework group  C1[X(C6H14ClCuN2O4)]
 Deg. of freedom    78
 Full point group                 C1      NOp   1
 RotChk:  IX=0 Diff= 2.00D-01
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        2.481933    0.039087    0.691030
      2          6           0        2.373232   -1.053593   -0.347838
      3          6           0        3.706815   -1.429040   -0.991215
      4          1           0        3.530208   -2.193736   -1.739279
      5          1           0        4.413172   -1.839432   -0.277294
      6          1           0        4.164315   -0.569365   -1.471851
      7          7           0        1.362350   -0.633041   -1.324427
      8          1           0        1.964560   -1.908852    0.187562
      9          1           0        0.939968   -1.453717   -1.730144
     10          1           0        1.795130   -0.124126   -2.085734
     11          8           0        3.394935   -0.042982    1.616881
     12          1           0        3.904651   -0.856423    1.575593
     13          8           0        1.714540    0.987429    0.701323
     14         29           0        0.056036    0.741627   -0.516957
     15         17           0       -1.023152    2.583618    0.319750
     16          6           0       -1.815194   -1.043637    0.915128
     17          6           0       -2.617595   -0.472880   -0.234926
     18          6           0       -3.705633   -1.413902   -0.733165
     19          1           0       -3.281476   -2.342834   -1.103761
     20          1           0       -4.257264   -0.937318   -1.536395
     21          1           0       -4.397820   -1.647287    0.066934
     22          7           0       -1.691418   -0.030431   -1.292370
     23          1           0       -3.076815    0.425269    0.171795
     24          1           0       -1.512360   -0.791496   -1.934452
     25          1           0       -2.147988    0.684871   -1.839921
     26          8           0       -2.552616   -1.674551    1.800151
     27          1           0       -2.003183   -1.965041    2.535164
     28          8           0       -0.619913   -0.897534    1.039305
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.7137819      0.3521448      0.3095958
 Leave Link  202 at Fri Jul  2 12:06:54 2021, MaxMem=  4294967296 cpu:         0.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l301.exe)
 Standard basis: 6-31++G(d,p) (6D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   387 symmetry adapted cartesian basis functions of A   symmetry.
 There are   384 symmetry adapted basis functions of A   symmetry.
   384 basis functions,   669 primitive gaussians,   387 cartesian basis functions
    71 alpha electrons       70 beta electrons
       nuclear repulsion energy      1571.8285432012 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   28 NActive=   28 NUniq=   28 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   28.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      28
 GePol: Total number of spheres                      =      28
 GePol: Number of exposed spheres                    =      28 (100.00%)
 GePol: Number of points                             =    2137
 GePol: Average weight of points                     =       0.14
 GePol: Minimum weight of points                     =   0.18D-11
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     137
 GePol: Fraction of low-weight points (<1% of avg)   =       6.41%
 GePol: Cavity surface area                          =    289.886 Ang**2
 GePol: Cavity volume                                =    304.113 Ang**3
 Leave Link  301 at Fri Jul  2 12:06:54 2021, MaxMem=  4294967296 cpu:         0.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   384 RedAO= T EigKep=  1.18D-06  NBF=   384
 NBsUse=   384 1.00D-06 EigRej= -1.00D+00 NBFU=   384
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   383   383   383   383   384 MxSgAt=    28 MxSgA2=    28.
 Leave Link  302 at Fri Jul  2 12:06:55 2021, MaxMem=  4294967296 cpu:         6.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Fri Jul  2 12:06:55 2021, MaxMem=  4294967296 cpu:         1.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l401.exe)
 Initial guess from the checkpoint file:  "/gpfs/scratch/acf6/Gau-24394.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.998604   -0.049985    0.003840   -0.016626 Ang=  -6.06 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7534 S= 0.5017
 Generating alternative initial guess.
 ExpMin= 1.22D-02 ExpMax= 7.68D+04 ExpMxC= 1.15D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Harris En= -2748.05324240337    
 Leave Link  401 at Fri Jul  2 12:07:00 2021, MaxMem=  4294967296 cpu:        74.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=      476945 IEndB=      476945 NGot=  4294967296 MDV=  4294657148
 LenX=  4294657148 LenY=  4294506938
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 890000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    13700307.
 Iteration    1 A*A^-1 deviation from unit magnitude is 6.11D-15 for    128.
 Iteration    1 A*A^-1 deviation from orthogonality  is 4.15D-15 for   1784    296.
 Iteration    1 A^-1*A deviation from unit magnitude is 6.77D-15 for    499.
 Iteration    1 A^-1*A deviation from orthogonality  is 2.36D-06 for   1521   1512.
 Iteration    2 A*A^-1 deviation from unit magnitude is 9.55D-15 for    515.
 Iteration    2 A*A^-1 deviation from orthogonality  is 1.11D-14 for   1784    296.
 Iteration    2 A^-1*A deviation from unit magnitude is 1.78D-15 for    661.
 Iteration    2 A^-1*A deviation from orthogonality  is 5.60D-16 for   1818    327.
 E= -2747.49173475177    
 DIIS: error= 1.76D-02 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2747.49173475177     IErMin= 1 ErrMin= 1.76D-02
 ErrMax= 1.76D-02  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.06D-01 BMatP= 7.06D-01
 IDIUse=3 WtCom= 8.24D-01 WtEn= 1.76D-01
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Recover alternate guess density for next cycle.
 RMSDP=4.36D-01 MaxDP=7.78D+01              OVMax= 0.00D+00

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  4.36D-01    CP:  1.01D+00
 E= -2745.63504846560     Delta-E=        1.856686286169 Rises=F Damp=F
 Switch densities from cycles 1 and 2 for lowest energy.
 DIIS: error= 6.50D-02 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 1 EnMin= -2747.49173475177     IErMin= 1 ErrMin= 1.76D-02
 ErrMax= 6.50D-02  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.64D+01 BMatP= 7.06D-01
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.960D+00 0.400D-01
 Coeff:      0.960D+00 0.400D-01
 Gap=     0.085 Goal=   None    Shift=    0.000
 Gap=     0.422 Goal=   None    Shift=    0.000
 RMSDP=4.67D-01 MaxDP=7.94D+01 DE= 1.86D+00 OVMax= 4.49D-01

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  4.75D-02    CP:  1.05D+00  2.05D-01
 E= -2747.57490007375     Delta-E=       -1.939851608157 Rises=F Damp=F
 DIIS: error= 5.90D-03 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2747.57490007375     IErMin= 3 ErrMin= 5.90D-03
 ErrMax= 5.90D-03  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.00D-01 BMatP= 7.06D-01
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.675D-03 0.620D-01 0.937D+00
 Coeff:      0.675D-03 0.620D-01 0.937D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=2.59D-02 MaxDP=3.83D+00 DE=-1.94D+00 OVMax= 2.51D-02

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  5.90D-03    CP:  9.68D-01  2.55D-01  8.71D-01
 E= -2747.58739261067     Delta-E=       -0.012492536916 Rises=F Damp=F
 DIIS: error= 1.03D-03 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2747.58739261067     IErMin= 4 ErrMin= 1.03D-03
 ErrMax= 1.03D-03  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.89D-03 BMatP= 1.00D-01
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.106D-01 0.238D-02 0.129D+00 0.879D+00
 Coeff:     -0.106D-01 0.238D-02 0.129D+00 0.879D+00
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.295 Goal=   None    Shift=    0.000
 RMSDP=2.68D-03 MaxDP=2.39D-01 DE=-1.25D-02 OVMax= 9.14D-03

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  1.02D-03    CP:  9.53D-01  2.57D-01  8.50D-01  1.11D+00
 E= -2747.58792977295     Delta-E=       -0.000537162276 Rises=F Damp=F
 DIIS: error= 3.04D-04 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2747.58792977295     IErMin= 5 ErrMin= 3.04D-04
 ErrMax= 3.04D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 7.18D-04 BMatP= 2.89D-03
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.472D-02-0.225D-02 0.300D-01 0.314D+00 0.663D+00
 Coeff:     -0.472D-02-0.225D-02 0.300D-01 0.314D+00 0.663D+00
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=1.27D-03 MaxDP=1.08D-01 DE=-5.37D-04 OVMax= 3.13D-03

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  3.12D-04    CP:  9.60D-01  2.58D-01  8.65D-01  1.07D+00  8.62D-01
 E= -2747.58810045519     Delta-E=       -0.000170682245 Rises=F Damp=F
 DIIS: error= 1.50D-04 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2747.58810045519     IErMin= 6 ErrMin= 1.50D-04
 ErrMax= 1.50D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.33D-04 BMatP= 7.18D-04
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.146D-02-0.117D-02 0.938D-02-0.568D-02 0.218D+00 0.781D+00
 Coeff:     -0.146D-02-0.117D-02 0.938D-02-0.568D-02 0.218D+00 0.781D+00
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=9.14D-04 MaxDP=8.95D-02 DE=-1.71D-04 OVMax= 1.86D-03

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  2.00D-04    CP:  9.64D-01  2.57D-01  8.76D-01  1.03D+00  8.22D-01
                    CP:  1.27D+00
 E= -2747.58813795700     Delta-E=       -0.000037501809 Rises=F Damp=F
 DIIS: error= 7.38D-05 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2747.58813795700     IErMin= 7 ErrMin= 7.38D-05
 ErrMax= 7.38D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 3.06D-05 BMatP= 1.33D-04
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.359D-04-0.801D-04 0.128D-02-0.712D-01-0.453D-01 0.359D+00
 Coeff-Com:  0.756D+00
 Coeff:      0.359D-04-0.801D-04 0.128D-02-0.712D-01-0.453D-01 0.359D+00
 Coeff:      0.756D+00
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=3.63D-04 MaxDP=3.96D-02 DE=-3.75D-05 OVMax= 1.61D-03

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  7.78D-05    CP:  9.65D-01  2.57D-01  8.80D-01  1.01D+00  8.18D-01
                    CP:  1.53D+00  1.31D+00
 E= -2747.58815287450     Delta-E=       -0.000014917496 Rises=F Damp=F
 DIIS: error= 6.30D-05 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2747.58815287450     IErMin= 8 ErrMin= 6.30D-05
 ErrMax= 6.30D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 5.14D-06 BMatP= 3.06D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.192D-03 0.901D-04-0.199D-02-0.387D-02-0.357D-01-0.727D-01
 Coeff-Com:  0.132D+00 0.982D+00
 Coeff:      0.192D-03 0.901D-04-0.199D-02-0.387D-02-0.357D-01-0.727D-01
 Coeff:      0.132D+00 0.982D+00
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=9.80D-05 MaxDP=9.46D-03 DE=-1.49D-05 OVMax= 1.08D-03

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  5.48D-05    CP:  9.65D-01  2.57D-01  8.80D-01  1.00D+00  8.32D-01
                    CP:  1.64D+00  1.49D+00  1.63D+00
 E= -2747.58816029006     Delta-E=       -0.000007415568 Rises=F Damp=F
 DIIS: error= 5.83D-05 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2747.58816029006     IErMin= 9 ErrMin= 5.83D-05
 ErrMax= 5.83D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 3.25D-06 BMatP= 5.14D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.549D-04 0.623D-04 0.568D-03 0.994D-02-0.267D-02-0.889D-01
 Coeff-Com: -0.142D+00 0.191D+00 0.103D+01
 Coeff:      0.549D-04 0.623D-04 0.568D-03 0.994D-02-0.267D-02-0.889D-01
 Coeff:     -0.142D+00 0.191D+00 0.103D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=1.20D-04 MaxDP=1.31D-02 DE=-7.42D-06 OVMax= 1.17D-03

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  1.83D-05    CP:  9.66D-01  2.57D-01  8.81D-01  9.98D-01  8.39D-01
                    CP:  1.74D+00  1.66D+00  2.09D+00  1.51D+00
 E= -2747.58816617335     Delta-E=       -0.000005883284 Rises=F Damp=F
 DIIS: error= 5.01D-05 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2747.58816617335     IErMin=10 ErrMin= 5.01D-05
 ErrMax= 5.01D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.09D-06 BMatP= 3.25D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.121D-03-0.579D-04 0.197D-02 0.373D-02 0.247D-01 0.319D-01
 Coeff-Com: -0.132D+00-0.686D+00 0.204D+00 0.155D+01
 Coeff:     -0.121D-03-0.579D-04 0.197D-02 0.373D-02 0.247D-01 0.319D-01
 Coeff:     -0.132D+00-0.686D+00 0.204D+00 0.155D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.297 Goal=   None    Shift=    0.000
 RMSDP=1.58D-04 MaxDP=1.80D-02 DE=-5.88D-06 OVMax= 2.10D-03

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  1.83D-05    CP:  9.66D-01  2.57D-01  8.82D-01  9.92D-01  8.49D-01
                    CP:  1.87D+00  1.84D+00  2.64D+00  2.34D+00  2.62D+00
 E= -2747.58817409953     Delta-E=       -0.000007926179 Rises=F Damp=F
 DIIS: error= 3.81D-05 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2747.58817409953     IErMin=11 ErrMin= 3.81D-05
 ErrMax= 3.81D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.23D-06 BMatP= 2.09D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.740D-04-0.543D-04-0.150D-02-0.584D-02 0.101D-01 0.846D-01
 Coeff-Com:  0.127D+00-0.273D+00-0.884D+00 0.132D+00 0.181D+01
 Coeff:     -0.740D-04-0.543D-04-0.150D-02-0.584D-02 0.101D-01 0.846D-01
 Coeff:      0.127D+00-0.273D+00-0.884D+00 0.132D+00 0.181D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.297 Goal=   None    Shift=    0.000
 RMSDP=1.74D-04 MaxDP=3.00D-02 DE=-7.93D-06 OVMax= 2.92D-03

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  4.09D-05    CP:  9.67D-01  2.58D-01  8.83D-01  9.92D-01  8.63D-01
                    CP:  1.99D+00  1.96D+00  2.98D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00
 E= -2747.58818074521     Delta-E=       -0.000006645681 Rises=F Damp=F
 DIIS: error= 1.91D-05 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2747.58818074521     IErMin=12 ErrMin= 1.91D-05
 ErrMax= 1.91D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 5.09D-07 BMatP= 1.23D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.333D-04 0.106D-04-0.249D-02-0.318D-02-0.658D-02 0.245D-01
 Coeff-Com:  0.134D+00 0.225D+00-0.487D+00-0.772D+00 0.784D+00 0.110D+01
 Coeff:      0.333D-04 0.106D-04-0.249D-02-0.318D-02-0.658D-02 0.245D-01
 Coeff:      0.134D+00 0.225D+00-0.487D+00-0.772D+00 0.784D+00 0.110D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.297 Goal=   None    Shift=    0.000
 RMSDP=1.32D-04 MaxDP=2.62D-02 DE=-6.65D-06 OVMax= 1.86D-03

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  3.55D-05    CP:  9.67D-01  2.58D-01  8.83D-01  9.96D-01  8.68D-01
                    CP:  2.05D+00  1.98D+00  2.93D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  1.84D+00
 E= -2747.58818252213     Delta-E=       -0.000001776925 Rises=F Damp=F
 DIIS: error= 7.33D-06 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2747.58818252213     IErMin=13 ErrMin= 7.33D-06
 ErrMax= 7.33D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.04D-07 BMatP= 5.09D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.302D-04 0.130D-04-0.855D-03-0.263D-03-0.365D-02-0.197D-02
 Coeff-Com:  0.265D-01 0.108D+00-0.166D-01-0.287D+00-0.534D-01 0.421D+00
 Coeff-Com:  0.808D+00
 Coeff:      0.302D-04 0.130D-04-0.855D-03-0.263D-03-0.365D-02-0.197D-02
 Coeff:      0.265D-01 0.108D+00-0.166D-01-0.287D+00-0.534D-01 0.421D+00
 Coeff:      0.808D+00
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=3.86D-05 MaxDP=7.96D-03 DE=-1.78D-06 OVMax= 4.23D-04

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  1.09D-05    CP:  9.67D-01  2.58D-01  8.83D-01  9.99D-01  8.69D-01
                    CP:  2.06D+00  1.98D+00  2.83D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  2.10D+00  1.28D+00
 E= -2747.58818268073     Delta-E=       -0.000000158602 Rises=F Damp=F
 DIIS: error= 4.17D-06 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -2747.58818268073     IErMin=14 ErrMin= 4.17D-06
 ErrMax= 4.17D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 3.79D-08 BMatP= 1.04D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.473D-05 0.843D-06 0.278D-03 0.916D-03 0.832D-03-0.620D-02
 Coeff-Com: -0.276D-01-0.343D-01 0.134D+00 0.125D+00-0.250D+00-0.164D+00
 Coeff-Com:  0.336D+00 0.885D+00
 Coeff:      0.473D-05 0.843D-06 0.278D-03 0.916D-03 0.832D-03-0.620D-02
 Coeff:     -0.276D-01-0.343D-01 0.134D+00 0.125D+00-0.250D+00-0.164D+00
 Coeff:      0.336D+00 0.885D+00
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=2.21D-05 MaxDP=3.75D-03 DE=-1.59D-07 OVMax= 2.10D-04

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  3.58D-06    CP:  9.67D-01  2.58D-01  8.83D-01  1.00D+00  8.69D-01
                    CP:  2.06D+00  1.97D+00  2.75D+00  2.96D+00  3.00D+00
                    CP:  3.00D+00  2.20D+00  1.44D+00  1.72D+00
 E= -2747.58818273109     Delta-E=       -0.000000050351 Rises=F Damp=F
 DIIS: error= 3.88D-06 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -2747.58818273109     IErMin=15 ErrMin= 3.88D-06
 ErrMax= 3.88D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.48D-08 BMatP= 3.79D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.576D-05-0.196D-05 0.353D-03 0.239D-03 0.136D-02-0.846D-03
 Coeff-Com: -0.160D-01-0.497D-01 0.476D-01 0.133D+00-0.647D-01-0.182D+00
 Coeff-Com: -0.119D+00 0.280D+00 0.970D+00
 Coeff:     -0.576D-05-0.196D-05 0.353D-03 0.239D-03 0.136D-02-0.846D-03
 Coeff:     -0.160D-01-0.497D-01 0.476D-01 0.133D+00-0.647D-01-0.182D+00
 Coeff:     -0.119D+00 0.280D+00 0.970D+00
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=9.54D-06 MaxDP=1.57D-03 DE=-5.04D-08 OVMax= 1.33D-04

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  1.89D-06    CP:  9.67D-01  2.58D-01  8.83D-01  1.00D+00  8.69D-01
                    CP:  2.06D+00  1.96D+00  2.70D+00  2.89D+00  3.00D+00
                    CP:  3.00D+00  2.23D+00  1.51D+00  1.93D+00  1.68D+00
 E= -2747.58818275986     Delta-E=       -0.000000028779 Rises=F Damp=F
 DIIS: error= 3.65D-06 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -2747.58818275986     IErMin=16 ErrMin= 3.65D-06
 ErrMax= 3.65D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 9.17D-09 BMatP= 1.48D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.184D-05-0.580D-06-0.147D-03-0.404D-03-0.497D-03 0.221D-02
 Coeff-Com:  0.135D-01 0.199D-01-0.593D-01-0.652D-01 0.105D+00 0.883D-01
 Coeff-Com: -0.108D+00-0.388D+00-0.145D+00 0.154D+01
 Coeff:     -0.184D-05-0.580D-06-0.147D-03-0.404D-03-0.497D-03 0.221D-02
 Coeff:      0.135D-01 0.199D-01-0.593D-01-0.652D-01 0.105D+00 0.883D-01
 Coeff:     -0.108D+00-0.388D+00-0.145D+00 0.154D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=8.33D-06 MaxDP=9.31D-04 DE=-2.88D-08 OVMax= 1.47D-04

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  1.82D-06    CP:  9.67D-01  2.58D-01  8.83D-01  1.00D+00  8.69D-01
                    CP:  2.06D+00  1.96D+00  2.66D+00  2.84D+00  3.00D+00
                    CP:  3.00D+00  2.23D+00  1.51D+00  1.98D+00  1.99D+00
                    CP:  2.28D+00
 E= -2747.58818278988     Delta-E=       -0.000000030015 Rises=F Damp=F
 DIIS: error= 2.92D-06 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -2747.58818278988     IErMin=17 ErrMin= 2.92D-06
 ErrMax= 2.92D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 6.18D-09 BMatP= 9.17D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.418D-05 0.145D-05-0.404D-03-0.304D-03-0.146D-02 0.142D-02
 Coeff-Com:  0.210D-01 0.588D-01-0.689D-01-0.157D+00 0.988D-01 0.215D+00
 Coeff-Com:  0.830D-01-0.414D+00-0.105D+01 0.526D+00 0.168D+01
 Coeff:      0.418D-05 0.145D-05-0.404D-03-0.304D-03-0.146D-02 0.142D-02
 Coeff:      0.210D-01 0.588D-01-0.689D-01-0.157D+00 0.988D-01 0.215D+00
 Coeff:      0.830D-01-0.414D+00-0.105D+01 0.526D+00 0.168D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=1.09D-05 MaxDP=1.17D-03 DE=-3.00D-08 OVMax= 2.36D-04

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  2.53D-06    CP:  9.67D-01  2.58D-01  8.83D-01  1.00D+00  8.68D-01
                    CP:  2.06D+00  1.95D+00  2.63D+00  2.78D+00  3.00D+00
                    CP:  3.00D+00  2.19D+00  1.48D+00  2.01D+00  2.39D+00
                    CP:  3.00D+00  2.89D+00
 E= -2747.58818282421     Delta-E=       -0.000000034329 Rises=F Damp=F
 DIIS: error= 1.65D-06 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=18 EnMin= -2747.58818282421     IErMin=18 ErrMin= 1.65D-06
 ErrMax= 1.65D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.40D-09 BMatP= 6.18D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.276D-05 0.704D-06-0.347D-04 0.255D-03-0.213D-03-0.150D-02
 Coeff-Com: -0.287D-02 0.850D-02 0.185D-01-0.827D-02-0.419D-01 0.956D-02
 Coeff-Com:  0.103D+00 0.148D+00-0.234D+00-0.985D+00 0.543D+00 0.144D+01
 Coeff:      0.276D-05 0.704D-06-0.347D-04 0.255D-03-0.213D-03-0.150D-02
 Coeff:     -0.287D-02 0.850D-02 0.185D-01-0.827D-02-0.419D-01 0.956D-02
 Coeff:      0.103D+00 0.148D+00-0.234D+00-0.985D+00 0.543D+00 0.144D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=9.75D-06 MaxDP=1.04D-03 DE=-3.43D-08 OVMax= 2.23D-04

 Cycle  19  Pass 1  IDiag  1:
 RMSU=  3.38D-06    CP:  9.67D-01  2.58D-01  8.84D-01  1.00D+00  8.67D-01
                    CP:  2.06D+00  1.95D+00  2.60D+00  2.72D+00  3.00D+00
                    CP:  3.00D+00  2.14D+00  1.43D+00  2.02D+00  2.82D+00
                    CP:  3.00D+00  3.00D+00  2.39D+00
 E= -2747.58818283971     Delta-E=       -0.000000015501 Rises=F Damp=F
 DIIS: error= 4.94D-07 at cycle  19 NSaved=  19.
 NSaved=19 IEnMin=19 EnMin= -2747.58818283971     IErMin=19 ErrMin= 4.94D-07
 ErrMax= 4.94D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 3.78D-10 BMatP= 2.40D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.658D-06-0.354D-06 0.112D-03 0.461D-04 0.312D-03-0.439D-03
 Coeff-Com: -0.570D-02-0.149D-01 0.175D-01 0.406D-01-0.265D-01-0.533D-01
 Coeff-Com: -0.156D-01 0.117D+00 0.265D+00-0.186D+00-0.428D+00 0.677D-01
 Coeff-Com:  0.122D+01
 Coeff:     -0.658D-06-0.354D-06 0.112D-03 0.461D-04 0.312D-03-0.439D-03
 Coeff:     -0.570D-02-0.149D-01 0.175D-01 0.406D-01-0.265D-01-0.533D-01
 Coeff:     -0.156D-01 0.117D+00 0.265D+00-0.186D+00-0.428D+00 0.677D-01
 Coeff:      0.122D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=4.65D-06 MaxDP=4.96D-04 DE=-1.55D-08 OVMax= 7.01D-05

 Cycle  20  Pass 1  IDiag  1:
 RMSU=  3.05D-07    CP:  9.67D-01  2.58D-01  8.84D-01  1.00D+00  8.67D-01
                    CP:  2.06D+00  1.95D+00  2.59D+00  2.71D+00  3.00D+00
                    CP:  3.00D+00  2.12D+00  1.42D+00  2.02D+00  2.94D+00
                    CP:  3.00D+00  3.00D+00  2.86D+00  1.36D+00
 E= -2747.58818284113     Delta-E=       -0.000000001418 Rises=F Damp=F
 DIIS: error= 1.12D-07 at cycle  20 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.58818284113     IErMin=20 ErrMin= 1.12D-07
 ErrMax= 1.12D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 6.37D-11 BMatP= 3.78D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.426D-06-0.163D-06 0.141D-04-0.365D-04 0.748D-04 0.249D-03
 Coeff-Com: -0.345D-04-0.311D-02-0.973D-03 0.558D-02 0.349D-02-0.699D-02
 Coeff-Com: -0.160D-01-0.122D-01 0.617D-01 0.131D+00-0.133D+00-0.212D+00
 Coeff-Com:  0.192D+00 0.990D+00
 Coeff:     -0.426D-06-0.163D-06 0.141D-04-0.365D-04 0.748D-04 0.249D-03
 Coeff:     -0.345D-04-0.311D-02-0.973D-03 0.558D-02 0.349D-02-0.699D-02
 Coeff:     -0.160D-01-0.122D-01 0.617D-01 0.131D+00-0.133D+00-0.212D+00
 Coeff:      0.192D+00 0.990D+00
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=5.99D-07 MaxDP=6.20D-05 DE=-1.42D-09 OVMax= 1.23D-05

 Cycle  21  Pass 1  IDiag  1:
 Restarting incremental Fock formation.
 E= -2747.58818284114     Delta-E=       -0.000000000009 Rises=F Damp=F
 DIIS: error= 7.83D-08 at cycle  21 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.58818284114     IErMin=20 ErrMin= 7.83D-08
 ErrMax= 7.83D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.80D-11 BMatP= 6.37D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.735D-07-0.226D-04-0.135D-04-0.378D-04 0.170D-03 0.121D-02
 Coeff-Com:  0.235D-02-0.395D-02-0.729D-02 0.648D-02 0.984D-02-0.534D-03
 Coeff-Com: -0.293D-01-0.442D-01 0.774D-01 0.645D-01-0.727D-01-0.240D+00
 Coeff-Com:  0.239D+00 0.998D+00
 Coeff:      0.735D-07-0.226D-04-0.135D-04-0.378D-04 0.170D-03 0.121D-02
 Coeff:      0.235D-02-0.395D-02-0.729D-02 0.648D-02 0.984D-02-0.534D-03
 Coeff:     -0.293D-01-0.442D-01 0.774D-01 0.645D-01-0.727D-01-0.240D+00
 Coeff:      0.239D+00 0.998D+00
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=3.36D-07 MaxDP=3.23D-05 DE=-9.09D-12 OVMax= 3.85D-06

 Cycle  22  Pass 1  IDiag  1:
 RMSU=  3.24D-07    CP:  1.00D+00
 E= -2747.58818284107     Delta-E=        0.000000000066 Rises=F Damp=F
 DIIS: error= 4.74D-08 at cycle  22 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2747.58818284114     IErMin=20 ErrMin= 4.74D-08
 ErrMax= 4.74D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 5.17D-12 BMatP= 1.80D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.897D-05 0.578D-05-0.220D-04 0.536D-05 0.318D-03 0.124D-02
 Coeff-Com: -0.834D-03-0.297D-02 0.957D-03 0.388D-02 0.276D-02-0.502D-02
 Coeff-Com: -0.251D-01-0.771D-02 0.476D-01 0.274D-01-0.115D+00-0.155D+00
 Coeff-Com:  0.289D+00 0.938D+00
 Coeff:     -0.897D-05 0.578D-05-0.220D-04 0.536D-05 0.318D-03 0.124D-02
 Coeff:     -0.834D-03-0.297D-02 0.957D-03 0.388D-02 0.276D-02-0.502D-02
 Coeff:     -0.251D-01-0.771D-02 0.476D-01 0.274D-01-0.115D+00-0.155D+00
 Coeff:      0.289D+00 0.938D+00
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=1.90D-07 MaxDP=2.14D-05 DE= 6.64D-11 OVMax= 1.49D-06

 Cycle  23  Pass 1  IDiag  1:
 RMSU=  1.03D-07    CP:  1.00D+00  1.39D+00
 E= -2747.58818284123     Delta-E=       -0.000000000156 Rises=F Damp=F
 DIIS: error= 2.96D-08 at cycle  23 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.58818284123     IErMin=20 ErrMin= 2.96D-08
 ErrMax= 2.96D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.66D-12 BMatP= 5.17D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.768D-06-0.754D-05-0.239D-04-0.578D-04 0.115D-03 0.199D-03
 Coeff-Com: -0.719D-04-0.452D-03-0.839D-05 0.122D-02 0.342D-02-0.739D-03
 Coeff-Com: -0.183D-01 0.302D-02 0.256D-01 0.188D-01-0.105D+00-0.179D+00
 Coeff-Com:  0.241D+00 0.101D+01
 Coeff:      0.768D-06-0.754D-05-0.239D-04-0.578D-04 0.115D-03 0.199D-03
 Coeff:     -0.719D-04-0.452D-03-0.839D-05 0.122D-02 0.342D-02-0.739D-03
 Coeff:     -0.183D-01 0.302D-02 0.256D-01 0.188D-01-0.105D+00-0.179D+00
 Coeff:      0.241D+00 0.101D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=6.78D-08 MaxDP=7.60D-06 DE=-1.56D-10 OVMax= 9.77D-07

 Cycle  24  Pass 1  IDiag  1:
 RMSU=  3.05D-08    CP:  1.00D+00  1.50D+00  1.37D+00
 E= -2747.58818284108     Delta-E=        0.000000000145 Rises=F Damp=F
 DIIS: error= 2.47D-08 at cycle  24 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2747.58818284123     IErMin=20 ErrMin= 2.47D-08
 ErrMax= 2.47D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 6.35D-13 BMatP= 1.66D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.259D-06-0.778D-05 0.607D-05 0.510D-05-0.491D-04-0.310D-04
 Coeff-Com:  0.162D-03-0.504D-04-0.263D-03-0.350D-03 0.215D-02 0.328D-02
 Coeff-Com: -0.618D-02-0.584D-02 0.191D-01 0.364D-01-0.719D-01-0.241D+00
 Coeff-Com:  0.637D-01 0.120D+01
 Coeff:     -0.259D-06-0.778D-05 0.607D-05 0.510D-05-0.491D-04-0.310D-04
 Coeff:      0.162D-03-0.504D-04-0.263D-03-0.350D-03 0.215D-02 0.328D-02
 Coeff:     -0.618D-02-0.584D-02 0.191D-01 0.364D-01-0.719D-01-0.241D+00
 Coeff:      0.637D-01 0.120D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=6.19D-08 MaxDP=5.59D-06 DE= 1.45D-10 OVMax= 7.12D-07

 Cycle  25  Pass 1  IDiag  1:
 RMSU=  3.13D-08    CP:  1.00D+00  1.55D+00  1.25D+00  1.60D+00
 E= -2747.58818284112     Delta-E=       -0.000000000041 Rises=F Damp=F
 DIIS: error= 2.20D-08 at cycle  25 NSaved=  20.
 NSaved=20 IEnMin=18 EnMin= -2747.58818284123     IErMin=20 ErrMin= 2.20D-08
 ErrMax= 2.20D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 3.47D-13 BMatP= 6.35D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.562D-06 0.192D-04 0.158D-04-0.632D-04-0.507D-04 0.144D-03
 Coeff-Com:  0.630D-04-0.383D-03-0.109D-02 0.456D-04 0.619D-02-0.111D-02
 Coeff-Com: -0.858D-02-0.539D-02 0.382D-01 0.558D-01-0.106D+00-0.350D+00
 Coeff-Com:  0.148D+00 0.122D+01
 Coeff:      0.562D-06 0.192D-04 0.158D-04-0.632D-04-0.507D-04 0.144D-03
 Coeff:      0.630D-04-0.383D-03-0.109D-02 0.456D-04 0.619D-02-0.111D-02
 Coeff:     -0.858D-02-0.539D-02 0.382D-01 0.558D-01-0.106D+00-0.350D+00
 Coeff:      0.148D+00 0.122D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=2.82D-08 MaxDP=5.13D-06 DE=-4.09D-11 OVMax= 6.73D-07

 Cycle  26  Pass 1  IDiag  1:
 RMSU=  1.55D-08    CP:  1.00D+00  1.51D+00  1.33D+00  2.02D+00  1.05D+00
 E= -2747.58818284114     Delta-E=       -0.000000000015 Rises=F Damp=F
 DIIS: error= 1.82D-08 at cycle  26 NSaved=  20.
 NSaved=20 IEnMin=17 EnMin= -2747.58818284123     IErMin=20 ErrMin= 1.82D-08
 ErrMax= 1.82D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.10D-13 BMatP= 3.47D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.251D-05 0.194D-04 0.716D-05-0.314D-04-0.269D-04 0.706D-04
 Coeff-Com:  0.426D-04-0.107D-04-0.104D-02-0.549D-03 0.280D-02 0.130D-02
 Coeff-Com: -0.989D-02-0.110D-01 0.391D-01 0.975D-01-0.627D-01-0.525D+00
 Coeff-Com:  0.685D-01 0.140D+01
 Coeff:     -0.251D-05 0.194D-04 0.716D-05-0.314D-04-0.269D-04 0.706D-04
 Coeff:      0.426D-04-0.107D-04-0.104D-02-0.549D-03 0.280D-02 0.130D-02
 Coeff:     -0.989D-02-0.110D-01 0.391D-01 0.975D-01-0.627D-01-0.525D+00
 Coeff:      0.685D-01 0.140D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=4.71D-08 MaxDP=8.03D-06 DE=-1.46D-11 OVMax= 6.89D-07

 Cycle  27  Pass 1  IDiag  1:
 RMSU=  6.78D-09    CP:  1.00D+00  1.47D+00  1.29D+00  2.45D+00  1.32D+00
                    CP:  1.87D+00
 E= -2747.58818284099     Delta-E=        0.000000000145 Rises=F Damp=F
 DIIS: error= 1.34D-08 at cycle  27 NSaved=  20.
 NSaved=20 IEnMin=16 EnMin= -2747.58818284123     IErMin=20 ErrMin= 1.34D-08
 ErrMax= 1.34D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.29D-13 BMatP= 2.10D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.187D-04 0.223D-04-0.232D-04-0.869D-04 0.234D-05 0.297D-03
 Coeff-Com:  0.833D-03-0.406D-03-0.554D-02 0.193D-02 0.812D-02 0.225D-02
 Coeff-Com: -0.397D-01-0.386D-01 0.131D+00 0.305D+00-0.323D+00-0.111D+01
 Coeff-Com:  0.473D+00 0.159D+01
 Coeff:      0.187D-04 0.223D-04-0.232D-04-0.869D-04 0.234D-05 0.297D-03
 Coeff:      0.833D-03-0.406D-03-0.554D-02 0.193D-02 0.812D-02 0.225D-02
 Coeff:     -0.397D-01-0.386D-01 0.131D+00 0.305D+00-0.323D+00-0.111D+01
 Coeff:      0.473D+00 0.159D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=6.58D-08 MaxDP=9.39D-06 DE= 1.45D-10 OVMax= 9.57D-07

 Cycle  28  Pass 1  IDiag  1:
 RMSU=  5.56D-09    CP:  1.00D+00  1.45D+00  1.19D+00  2.94D+00  1.97D+00
                    CP:  2.92D+00  2.65D+00
 E= -2747.58818284105     Delta-E=       -0.000000000055 Rises=F Damp=F
 DIIS: error= 7.01D-09 at cycle  28 NSaved=  20.
 NSaved=20 IEnMin=15 EnMin= -2747.58818284123     IErMin=20 ErrMin= 7.01D-09
 ErrMax= 7.01D-09  0.00D+00 EMaxC= 1.00D+00 BMatC= 4.16D-14 BMatP= 1.29D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.106D-04-0.663D-05-0.198D-04-0.146D-04 0.107D-03 0.165D-03
 Coeff-Com:  0.299D-03-0.714D-03-0.931D-03 0.589D-03 0.542D-02 0.370D-03
 Coeff-Com: -0.241D-01-0.383D-01 0.647D-01 0.258D+00-0.122D+00-0.757D+00
 Coeff-Com:  0.612D-01 0.155D+01
 Coeff:      0.106D-04-0.663D-05-0.198D-04-0.146D-04 0.107D-03 0.165D-03
 Coeff:      0.299D-03-0.714D-03-0.931D-03 0.589D-03 0.542D-02 0.370D-03
 Coeff:     -0.241D-01-0.383D-01 0.647D-01 0.258D+00-0.122D+00-0.757D+00
 Coeff:      0.612D-01 0.155D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=3.72D-08 MaxDP=5.17D-06 DE=-5.46D-11 OVMax= 7.21D-07

 Cycle  29  Pass 1  IDiag  1:
 RMSU=  1.56D-08    CP:  1.00D+00  1.44D+00  1.22D+00  3.00D+00  2.35D+00
                    CP:  3.00D+00  3.00D+00  1.85D+00
 E= -2747.58818284097     Delta-E=        0.000000000079 Rises=F Damp=F
 DIIS: error= 2.41D-09 at cycle  29 NSaved=  20.
 NSaved=20 IEnMin=14 EnMin= -2747.58818284123     IErMin=20 ErrMin= 2.41D-09
 ErrMax= 2.41D-09  0.00D+00 EMaxC= 1.00D+00 BMatC= 9.28D-15 BMatP= 4.16D-14
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Large coefficients: NSaved= 20 BigCof=    0.00 CofMax=   10.00 Det=-9.16D-15
 Inversion failed.  Reducing to 19 matrices.
 Large coefficients: NSaved= 19 BigCof=    0.00 CofMax=   10.00 Det=-9.17D-15
 Inversion failed.  Reducing to 18 matrices.
 Large coefficients: NSaved= 18 BigCof=    0.00 CofMax=   10.00 Det=-9.21D-15
 Inversion failed.  Reducing to 17 matrices.
 Large coefficients: NSaved= 17 BigCof=    0.00 CofMax=   10.00 Det=-9.31D-15
 Inversion failed.  Reducing to 16 matrices.
 Large coefficients: NSaved= 16 BigCof=    0.00 CofMax=   10.00 Det=-9.39D-15
 Inversion failed.  Reducing to 15 matrices.
 Coeff-Com:  0.218D-03 0.717D-03-0.834D-03-0.144D-02 0.200D-02 0.872D-02
 Coeff-Com: -0.252D-02-0.448D-01-0.395D-01 0.178D+00 0.185D+00-0.397D+00
 Coeff-Com: -0.310D+00 0.534D+00 0.887D+00
 Coeff:      0.218D-03 0.717D-03-0.834D-03-0.144D-02 0.200D-02 0.872D-02
 Coeff:     -0.252D-02-0.448D-01-0.395D-01 0.178D+00 0.185D+00-0.397D+00
 Coeff:     -0.310D+00 0.534D+00 0.887D+00
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=1.61D-08 MaxDP=2.28D-06 DE= 7.91D-11 OVMax= 2.10D-07

 Cycle  30  Pass 1  IDiag  1:
 RMSU=  2.79D-09    CP:  1.00D+00  1.44D+00  1.22D+00  3.00D+00  2.50D+00
                    CP:  3.00D+00  3.00D+00  2.17D+00  1.33D+00
 E= -2747.58818284111     Delta-E=       -0.000000000146 Rises=F Damp=F
 DIIS: error= 9.98D-10 at cycle  30 NSaved=  16.
 NSaved=16 IEnMin= 9 EnMin= -2747.58818284123     IErMin=16 ErrMin= 9.98D-10
 ErrMax= 9.98D-10  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.83D-15 BMatP= 9.28D-15
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Large coefficients: NSaved= 16 BigCof=    0.00 CofMax=   10.00 Det=-4.16D-15
 Inversion failed.  Reducing to 15 matrices.
 Coeff-Com:  0.223D-03-0.142D-04-0.481D-03-0.605D-03 0.335D-02 0.492D-02
 Coeff-Com: -0.104D-01-0.332D-01 0.265D-01 0.112D+00-0.282D-01-0.161D+00
 Coeff-Com: -0.557D-01 0.375D+00 0.768D+00
 Coeff:      0.223D-03-0.142D-04-0.481D-03-0.605D-03 0.335D-02 0.492D-02
 Coeff:     -0.104D-01-0.332D-01 0.265D-01 0.112D+00-0.282D-01-0.161D+00
 Coeff:     -0.557D-01 0.375D+00 0.768D+00
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=4.71D-09 MaxDP=8.73D-07 DE=-1.46D-10 OVMax= 4.80D-08

 Error on total polarization charges =  0.01459
 SCF Done:  E(UBHandHLYP) =  -2747.58818284     A.U. after   30 cycles
            NFock= 30  Conv=0.47D-08     -V/T= 2.0031
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7530 S= 0.5015
 <L.S>= 0.000000000000E+00
 KE= 2.739084674686D+03 PE=-9.650657924383D+03 EE= 2.592156523655D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7530,   after     0.7500
 Leave Link  502 at Fri Jul  2 12:11:33 2021, MaxMem=  4294967296 cpu:      4348.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   384
 NBasis=   384 NAE=    71 NBE=    70 NFC=     0 NFV=     0
 NROrb=    384 NOA=    71 NOB=    70 NVA=   313 NVB=   314

 **** Warning!!: The largest alpha MO coefficient is  0.15583952D+03


 **** Warning!!: The largest beta MO coefficient is  0.15519469D+03

 Leave Link  801 at Fri Jul  2 12:11:34 2021, MaxMem=  4294967296 cpu:         4.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1101.exe)
 Using compressed storage, NAtomX=    28.
 Will process     29 centers per pass.
 Leave Link 1101 at Fri Jul  2 12:11:35 2021, MaxMem=  4294967296 cpu:        10.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Fri Jul  2 12:11:35 2021, MaxMem=  4294967296 cpu:         1.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    28.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966968.
 G2DrvN: will do    29 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     253
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Fri Jul  2 12:16:06 2021, MaxMem=  4294967296 cpu:      4315.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294966244 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 890000000 NMat=  87 IRICut=     217 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=   87 NMatS0=     87 NMatT0=    0 NMatD0=   87 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are    87 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
     84 vectors produced by pass  0 Test12= 5.08D-14 1.15D-09 XBig12= 1.16D+02 2.14D+00.
 AX will form    84 AO Fock derivatives at one time.
     84 vectors produced by pass  1 Test12= 5.08D-14 1.15D-09 XBig12= 1.09D+01 4.88D-01.
     84 vectors produced by pass  2 Test12= 5.08D-14 1.15D-09 XBig12= 2.53D-01 1.26D-01.
     84 vectors produced by pass  3 Test12= 5.08D-14 1.15D-09 XBig12= 3.51D-03 5.05D-03.
     84 vectors produced by pass  4 Test12= 5.08D-14 1.15D-09 XBig12= 4.42D-05 5.04D-04.
     84 vectors produced by pass  5 Test12= 5.08D-14 1.15D-09 XBig12= 4.26D-07 4.99D-05.
     80 vectors produced by pass  6 Test12= 5.08D-14 1.15D-09 XBig12= 3.86D-09 3.46D-06.
     31 vectors produced by pass  7 Test12= 5.08D-14 1.15D-09 XBig12= 2.88D-11 3.84D-07.
      4 vectors produced by pass  8 Test12= 5.08D-14 1.15D-09 XBig12= 2.18D-13 2.04D-08.
      3 vectors produced by pass  9 Test12= 5.08D-14 1.15D-09 XBig12= 6.81D-15 1.06D-08.
      3 vectors produced by pass 10 Test12= 5.08D-14 1.15D-09 XBig12= 9.82D-15 1.18D-08.
      1 vectors produced by pass 11 Test12= 5.08D-14 1.15D-09 XBig12= 7.87D-16 3.05D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 1.07D-14
 Solved reduced A of dimension   626 with    87 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      156.52 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Fri Jul  2 13:26:56 2021, MaxMem=  4294967296 cpu:     18075.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     253
 Leave Link  701 at Fri Jul  2 13:27:06 2021, MaxMem=  4294967296 cpu:       156.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Fri Jul  2 13:27:07 2021, MaxMem=  4294967296 cpu:         0.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Fri Jul  2 13:30:44 2021, MaxMem=  4294967296 cpu:      3477.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l716.exe)
 Dipole        = 1.81073866D+00-5.38214895D+00-3.12962896D+00
 Polarizability= 1.72270575D+02-1.00343781D+01 1.53847467D+02
                 3.22896375D+00 2.59361133D+00 1.43430584D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.001893694    0.004276790    0.001370770
      2        6          -0.000505387   -0.001397229   -0.002050184
      3        6           0.000935285    0.000719738    0.000490165
      4        1           0.000003279   -0.000116260    0.000050882
      5        1           0.000527908    0.000380046   -0.000699071
      6        1           0.000095056   -0.000019129    0.000013411
      7        7          -0.000387033    0.006648402    0.002282042
      8        1          -0.000365474   -0.000884302    0.001004623
      9        1           0.001246356    0.000877719    0.001304042
     10        1          -0.000913955   -0.003925587    0.000207378
     11        8           0.000094088   -0.001675088   -0.000810458
     12        1          -0.001543796    0.001514371    0.000158320
     13        8          -0.000191127   -0.001448199    0.003095358
     14       29           0.004528320   -0.000442532   -0.010691823
     15       17          -0.002999140   -0.004929359    0.003082720
     16        6           0.000836861    0.000070155   -0.000579871
     17        6          -0.000014680    0.000648454   -0.001097299
     18        6          -0.000304170   -0.000344253    0.000609160
     19        1          -0.000037311   -0.000022092    0.000245001
     20        1          -0.000048322   -0.000005373    0.000132761
     21        1          -0.000135198    0.000085122    0.000147170
     22        7          -0.002362285    0.000056924    0.000637763
     23        1           0.000154342   -0.000076740   -0.000087039
     24        1           0.000024198   -0.000138345   -0.000570292
     25        1          -0.000308299    0.000390105    0.000183833
     26        8          -0.000248944    0.000128605    0.000591195
     27        1           0.000178051   -0.000153028   -0.000140713
     28        8          -0.000152321   -0.000218912    0.001120155
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.010691823 RMS     0.001933709
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Leave Link  716 at Fri Jul  2 13:30:45 2021, MaxMem=  4294967296 cpu:         2.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.005980685 RMS     0.001243836
 Search for a local minimum.
 Step number   2 out of a maximum of  162
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .12438D-02 SwitMx=.10000D-02 MixMth= 1
 Mixed Optimization -- RFO/linear search
 Second derivative matrix not updated -- analytic derivatives used.
 ITU=  0  0
 Use linear search instead of GDIIS.
 Energy rises -- skip Quadratic/GDIIS search.
 Quintic linear search produced a step of -0.73891.
 Iteration  1 RMS(Cart)=  0.15282311 RMS(Int)=  0.00568921
 Iteration  2 RMS(Cart)=  0.01217721 RMS(Int)=  0.00030457
 Iteration  3 RMS(Cart)=  0.00005265 RMS(Int)=  0.00030319
 Iteration  4 RMS(Cart)=  0.00000001 RMS(Int)=  0.00030319
 ITry= 1 IFail=0 DXMaxC= 6.93D-01 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=T
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.85656   0.00130   0.00326   0.00000   0.00287   2.85943
    R2        2.46210   0.00149  -0.00237   0.00000  -0.00237   2.45972
    R3        2.30543  -0.00318   0.00156   0.00000   0.00147   2.30689
    R4        2.88661  -0.00176  -0.00470   0.00000  -0.00470   2.88191
    R5        2.77248   0.00097  -0.00022   0.00000  -0.00048   2.77200
    R6        2.05723  -0.00035   0.00018   0.00000   0.00018   2.05740
    R7        2.04889   0.00012   0.00005   0.00000   0.00005   2.04895
    R8        2.05020   0.00007   0.00136   0.00000   0.00136   2.05156
    R9        2.05221  -0.00006  -0.00042   0.00000  -0.00042   2.05179
   R10        1.90527   0.00043   0.00066   0.00000   0.00066   1.90594
   R11        1.91402  -0.00020  -0.00069   0.00000  -0.00069   1.91333
   R12        3.89493  -0.00232   0.00970   0.00000   0.00993   3.90487
   R13        1.81571  -0.00099  -0.00135   0.00000  -0.00135   1.81436
   R14        3.91646  -0.00310  -0.01764   0.00000  -0.01733   3.89913
   R15        4.33306  -0.00598   0.00732   0.00000   0.00732   4.34039
   R16        3.89620  -0.00200  -0.01302   0.00000  -0.01303   3.88317
   R17        2.86107  -0.00104   0.00015   0.00000   0.00015   2.86122
   R18        2.48203  -0.00038   0.00118   0.00000   0.00118   2.48321
   R19        2.28763   0.00008  -0.00080   0.00000  -0.00080   2.28683
   R20        2.87685  -0.00010   0.00000   0.00000   0.00000   2.87685
   R21        2.78486  -0.00057  -0.00138   0.00000  -0.00138   2.78348
   R22        2.05535  -0.00003  -0.00010   0.00000  -0.00010   2.05526
   R23        2.05291   0.00006   0.00024   0.00000   0.00024   2.05315
   R24        2.04982   0.00009   0.00021   0.00000   0.00021   2.05003
   R25        2.04733  -0.00019  -0.00024   0.00000  -0.00024   2.04709
   R26        1.91185  -0.00015  -0.00034   0.00000  -0.00034   1.91151
   R27        1.90846   0.00031   0.00029   0.00000   0.00029   1.90875
   R28        1.81896   0.00007  -0.00005   0.00000  -0.00005   1.81891
    A1        2.08660   0.00100   0.01177   0.00000   0.01160   2.09820
    A2        2.12054  -0.00007  -0.00658   0.00000  -0.00625   2.11429
    A3        2.07574  -0.00091  -0.00531   0.00000  -0.00548   2.07026
    A4        1.98707   0.00012   0.00724   0.00000   0.00722   1.99429
    A5        1.87529  -0.00054  -0.00934   0.00000  -0.00925   1.86604
    A6        1.83060   0.00069   0.00011   0.00000   0.00009   1.83069
    A7        1.97320  -0.00014   0.00546   0.00000   0.00534   1.97854
    A8        1.91961  -0.00060  -0.00686   0.00000  -0.00684   1.91276
    A9        1.86911   0.00056   0.00286   0.00000   0.00293   1.87204
   A10        1.89837   0.00030   0.00005   0.00000   0.00006   1.89842
   A11        1.96516  -0.00142  -0.00695   0.00000  -0.00695   1.95821
   A12        1.93867   0.00021   0.00540   0.00000   0.00540   1.94407
   A13        1.86845   0.00044  -0.00368   0.00000  -0.00367   1.86478
   A14        1.89819  -0.00005  -0.00091   0.00000  -0.00090   1.89729
   A15        1.89273   0.00056   0.00582   0.00000   0.00582   1.89854
   A16        1.89989   0.00225   0.00245   0.00000   0.00222   1.90211
   A17        1.92831  -0.00184  -0.00318   0.00000  -0.00343   1.92488
   A18        1.94669  -0.00130  -0.00355   0.00000  -0.00263   1.94405
   A19        1.86035  -0.00106   0.00242   0.00000   0.00252   1.86288
   A20        2.02086  -0.00134  -0.01350   0.00000  -0.01379   2.00706
   A21        1.80304   0.00315   0.01622   0.00000   0.01595   1.81899
   A22        1.97636   0.00236   0.00854   0.00000   0.00854   1.98490
   A23        1.98911   0.00028   0.01652   0.00000   0.01764   2.00674
   A24        1.37169   0.00081  -0.00244   0.00000  -0.00307   1.36862
   A25        1.71134  -0.00047  -0.01509   0.00000  -0.01648   1.69486
   A26        1.63771  -0.00143  -0.00994   0.00000  -0.01139   1.62631
   A27        1.60996   0.00152  -0.00380   0.00000  -0.00384   1.60612
   A28        1.97727   0.00014  -0.00105   0.00000  -0.00105   1.97622
   A29        2.16002  -0.00120  -0.00046   0.00000  -0.00046   2.15955
   A30        2.14506   0.00108   0.00155   0.00000   0.00155   2.14660
   A31        1.97617   0.00068   0.00492   0.00000   0.00492   1.98109
   A32        1.90197   0.00012  -0.00111   0.00000  -0.00111   1.90087
   A33        1.82453   0.00000   0.00062   0.00000   0.00062   1.82515
   A34        1.98222  -0.00149  -0.00754   0.00000  -0.00754   1.97468
   A35        1.90823   0.00017   0.00079   0.00000   0.00079   1.90901
   A36        1.86059   0.00064   0.00292   0.00000   0.00292   1.86351
   A37        1.94031   0.00004   0.00026   0.00000   0.00026   1.94056
   A38        1.91158  -0.00011  -0.00219   0.00000  -0.00219   1.90939
   A39        1.92632  -0.00004   0.00257   0.00000   0.00257   1.92890
   A40        1.89826  -0.00007  -0.00150   0.00000  -0.00150   1.89676
   A41        1.89355   0.00012   0.00074   0.00000   0.00074   1.89429
   A42        1.89294   0.00006   0.00008   0.00000   0.00008   1.89302
   A43        1.95544   0.00313   0.02101   0.00000   0.02090   1.97634
   A44        1.95021  -0.00040  -0.00871   0.00000  -0.00861   1.94160
   A45        1.89848  -0.00145  -0.00810   0.00000  -0.00803   1.89045
   A46        1.91854  -0.00173  -0.00561   0.00000  -0.00563   1.91290
   A47        1.89395  -0.00055  -0.00097   0.00000  -0.00106   1.89289
   A48        1.84287   0.00085   0.00120   0.00000   0.00128   1.84415
   A49        1.91668   0.00043   0.00053   0.00000   0.00053   1.91721
   A50        3.32129   0.00105  -0.01890   0.00000  -0.02032   3.30097
   A51        3.24766   0.00008  -0.01374   0.00000  -0.01524   3.23243
   A52        3.25945   0.00334  -0.07343   0.00000  -0.07303   3.18642
   A53        3.46171  -0.00424  -0.11533   0.00000  -0.11523   3.34648
    D1       -0.84613   0.00062   0.10304   0.00000   0.10303  -0.74310
    D2       -3.04524   0.00113   0.09807   0.00000   0.09815  -2.94709
    D3        1.25310   0.00041   0.09876   0.00000   0.09875   1.35185
    D4        2.32244   0.00034   0.10809   0.00000   0.10820   2.43064
    D5        0.12333   0.00086   0.10312   0.00000   0.10332   0.22665
    D6       -1.86151   0.00014   0.10381   0.00000   0.10391  -1.75760
    D7       -0.05887   0.00104   0.07272   0.00000   0.07277   0.01389
    D8        3.05643   0.00132   0.06776   0.00000   0.06771   3.12414
    D9        0.22501   0.00034  -0.09895   0.00000  -0.09905   0.12596
   D10       -2.88977   0.00004  -0.09425   0.00000  -0.09422  -2.98399
   D11       -3.11255   0.00029   0.01365   0.00000   0.01365  -3.09890
   D12        1.10270   0.00041   0.02238   0.00000   0.02238   1.12508
   D13       -1.02396   0.00054   0.01588   0.00000   0.01587  -1.00809
   D14       -0.96604  -0.00046   0.01120   0.00000   0.01120  -0.95484
   D15       -3.03398  -0.00034   0.01993   0.00000   0.01993  -3.01405
   D16        1.12255  -0.00020   0.01343   0.00000   0.01342   1.13597
   D17        1.12223  -0.00026   0.01364   0.00000   0.01365   1.13588
   D18       -0.94571  -0.00013   0.02237   0.00000   0.02238  -0.92333
   D19       -3.07237   0.00000   0.01587   0.00000   0.01588  -3.05649
   D20       -2.65537  -0.00029  -0.03304   0.00000  -0.03314  -2.68851
   D21        1.59063   0.00071  -0.03559   0.00000  -0.03554   1.55509
   D22       -0.40434  -0.00128  -0.05146   0.00000  -0.05147  -0.45581
   D23        1.42050   0.00007  -0.03911   0.00000  -0.03918   1.38131
   D24       -0.61669   0.00107  -0.04167   0.00000  -0.04159  -0.65828
   D25       -2.61166  -0.00092  -0.05754   0.00000  -0.05751  -2.66917
   D26       -0.69656   0.00051  -0.03588   0.00000  -0.03594  -0.73250
   D27       -2.73374   0.00152  -0.03844   0.00000  -0.03834  -2.77209
   D28        1.55447  -0.00048  -0.05431   0.00000  -0.05427   1.50020
   D29        0.41047   0.00126   0.00887   0.00000   0.00871   0.41918
   D30       -2.39425  -0.00283  -0.11527   0.00000  -0.11529  -2.50954
   D31        2.59576   0.00213  -0.00167   0.00000  -0.00168   2.59408
   D32       -0.20896  -0.00196  -0.12581   0.00000  -0.12568  -0.33464
   D33       -1.66090   0.00224   0.00493   0.00000   0.00477  -1.65614
   D34        1.81756  -0.00185  -0.11921   0.00000  -0.11923   1.69833
   D35       -0.35434  -0.00127   0.04798   0.00000   0.04808  -0.30626
   D36        2.95811   0.00168  -0.04570   0.00000  -0.04531   2.91281
   D37        1.66537  -0.00036  -0.00730   0.00000  -0.00805   1.65732
   D38       -0.39693  -0.00088  -0.03721   0.00000  -0.03791  -0.43485
   D39       -2.51626   0.00075   0.01020   0.00000   0.01005  -2.50621
   D40        2.05425   0.00131  -0.05807   0.00000  -0.05757   1.99668
   D41       -0.10754   0.00154  -0.05981   0.00000  -0.05931  -0.16685
   D42       -2.13517   0.00162  -0.05154   0.00000  -0.05117  -2.18634
   D43       -1.20519  -0.00203   0.01536   0.00000   0.01546  -1.18974
   D44        2.91620  -0.00180   0.01362   0.00000   0.01372   2.92992
   D45        0.88857  -0.00172   0.02189   0.00000   0.02186   0.91043
   D46       -0.72181  -0.00055   0.01261   0.00000   0.01261  -0.70920
   D47       -2.94583   0.00081   0.01977   0.00000   0.01977  -2.92605
   D48        1.35359   0.00003   0.01661   0.00000   0.01661   1.37020
   D49        2.46293  -0.00097   0.01163   0.00000   0.01163   2.47456
   D50        0.23891   0.00039   0.01880   0.00000   0.01879   0.25771
   D51       -1.74486  -0.00040   0.01563   0.00000   0.01563  -1.72923
   D52       -3.07644  -0.00029  -0.00436   0.00000  -0.00436  -3.08080
   D53        0.02243   0.00007  -0.00344   0.00000  -0.00344   0.01899
   D54       -1.06848   0.00023  -0.00467   0.00000  -0.00467  -1.07315
   D55        3.11648   0.00037  -0.00154   0.00000  -0.00154   3.11494
   D56        1.03360   0.00039  -0.00185   0.00000  -0.00185   1.03175
   D57        1.11284  -0.00027  -0.00836   0.00000  -0.00836   1.10448
   D58       -0.98539  -0.00013  -0.00522   0.00000  -0.00522  -0.99061
   D59       -3.06827  -0.00011  -0.00553   0.00000  -0.00553  -3.07380
   D60       -3.09492  -0.00029  -0.00894   0.00000  -0.00894  -3.10386
   D61        1.09004  -0.00016  -0.00581   0.00000  -0.00581   1.08423
   D62       -0.99284  -0.00014  -0.00612   0.00000  -0.00612  -0.99896
   D63       -0.61549  -0.00068  -0.00505   0.00000  -0.00509  -0.62058
   D64        1.56393  -0.00023  -0.00538   0.00000  -0.00538   1.55855
   D65       -2.71189  -0.00046  -0.00750   0.00000  -0.00746  -2.71936
   D66       -2.83607  -0.00056  -0.00498   0.00000  -0.00502  -2.84109
   D67       -0.65665  -0.00010  -0.00531   0.00000  -0.00530  -0.66196
   D68        1.35071  -0.00033  -0.00742   0.00000  -0.00739   1.34332
   D69        1.34458  -0.00031  -0.00340   0.00000  -0.00344   1.34114
   D70       -2.75919   0.00015  -0.00373   0.00000  -0.00373  -2.76292
   D71       -0.75182  -0.00008  -0.00585   0.00000  -0.00581  -0.75764
         Item               Value     Threshold  Converged?
 Maximum Force            0.005981     0.000450     NO 
 RMS     Force            0.001244     0.000300     NO 
 Maximum Displacement     0.693271     0.001800     NO 
 RMS     Displacement     0.152815     0.001200     NO 
 Predicted change in Energy=-2.865180D-04
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Fri Jul  2 13:30:46 2021, MaxMem=  4294967296 cpu:        10.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.327466   -0.677316   -0.672437
      2          6           0       -1.791164   -1.941999   -0.037957
      3          6           0       -2.867302   -2.872814    0.510912
      4          1           0       -2.386372   -3.723540    0.980575
      5          1           0       -3.507679   -3.266363   -0.272443
      6          1           0       -3.485836   -2.371218    1.248945
      7          7           0       -0.808752   -1.530138    0.970490
      8          1           0       -1.245123   -2.444779   -0.834442
      9          1           0       -0.143914   -2.276567    1.104883
     10          1           0       -1.263258   -1.380380    1.862754
     11          8           0       -3.370519   -0.725712   -1.449571
     12          1           0       -3.737083   -1.607432   -1.549719
     13          8           0       -1.778342    0.398784   -0.497178
     14         29           0        0.020654    0.305318    0.508909
     15         17           0        0.583312    2.464667   -0.035216
     16          6           0        2.301180   -0.696533   -1.137009
     17          6           0        2.926978   -0.115587    0.113330
     18          6           0        4.221447   -0.805214    0.521200
     19          1           0        4.053286   -1.854858    0.745729
     20          1           0        4.624730   -0.321314    1.404409
     21          1           0        4.954980   -0.736161   -0.272928
     22          7           0        1.918613   -0.095586    1.186828
     23          1           0        3.135069    0.921146   -0.141129
     24          1           0        1.948827   -0.968465    1.697084
     25          1           0        2.175140    0.618822    1.853198
     26          8           0        3.180894   -0.993828   -2.066775
     27          1           0        2.728498   -1.306738   -2.856638
     28          8           0        1.108620   -0.833395   -1.290325
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.513145   0.000000
     3  C    2.551853   1.525040   0.000000
     4  H    3.466324   2.136719   1.084255   0.000000
     5  H    2.873337   2.180676   1.085637   1.742525   0.000000
     6  H    2.811198   2.170774   1.085760   1.763410   1.765328
     7  N    2.394369   1.466877   2.500323   2.701851   3.441448
     8  H    2.078855   1.088732   2.150502   2.496390   2.471842
     9  H    3.237958   2.032598   2.850466   2.671666   3.767179
    10  H    2.837963   2.051050   2.574450   2.744089   3.626765
    11  O    1.301629   2.442615   2.950724   3.982603   2.803454
    12  H    1.903092   2.486756   2.569808   3.564368   2.106208
    13  O    1.220755   2.385438   3.592414   4.421200   4.058869
    14  Cu   2.806210   2.938058   4.294278   4.716772   5.080999
    15  Cl   4.330212   5.005682   6.379161   6.938642   7.045366
    16  C    4.651941   4.416603   5.845088   5.968256   6.410487
    17  C    5.342485   5.061574   6.429157   6.480828   7.175028
    18  C    6.658032   6.144626   7.384134   7.238157   8.150246
    19  H    6.641670   5.897402   6.998993   6.709420   7.758685
    20  H    7.264506   6.772794   7.964862   7.804506   8.810290
    21  H    7.293634   6.857093   8.146643   8.024410   8.832810
    22  N    4.671666   4.321086   5.574481   5.633603   6.451972
    23  H    5.716350   5.698773   7.130761   7.301892   7.853571
    24  H    4.897559   4.236233   5.313064   5.186307   6.239618
    25  H    5.322806   5.085847   6.278493   6.358063   7.204682
    26  O    5.690904   5.453118   6.837817   6.908844   7.288419
    27  H    5.543435   5.364314   6.716098   6.835717   7.029090
    28  O    3.494686   3.347563   4.817847   5.071971   5.316544
                    6          7          8          9         10
     6  H    0.000000
     7  N    2.819881   0.000000
     8  H    3.060508   2.069968   0.000000
     9  H    3.346364   1.008577   2.236501   0.000000
    10  H    2.509656   1.012492   2.899680   1.621867   0.000000
    11  O    3.162748   3.614753   2.801942   4.397882   3.980030
    12  H    2.911874   3.864265   2.724451   4.517246   4.220940
    13  O    3.692884   2.610534   2.912717   3.520718   3.000002
    14  Cu   4.472915   2.066367   3.312071   2.654882   2.514538
    15  Cl   6.449249   4.348305   5.299490   4.930313   4.668672
    16  C    6.479730   3.848133   3.965372   3.674380   4.708657
    17  C    6.892146   4.085506   4.871328   3.883734   4.713625
    18  C    7.898366   5.101988   5.865946   4.643484   5.675612
    19  H    7.573520   4.878050   5.560403   4.233593   5.453303
    20  H    8.367051   5.583213   6.631495   5.162624   6.000008
    21  H    8.731374   5.949547   6.455692   5.501812   6.606258
    22  N    5.864335   3.089217   4.428709   3.002900   3.497409
    23  H    7.523852   4.774748   5.567424   4.746540   5.353303
    24  H    5.630640   2.906486   4.334679   2.537991   3.242624
    25  H    6.430561   3.781642   5.320456   3.784345   3.977371
    26  O    7.572086   5.042806   4.818042   4.770659   5.944839
    27  H    7.523754   5.216221   4.601530   4.988484   6.181602
    28  O    5.470084   3.045168   2.888684   3.064083   3.983329
                   11         12         13         14         15
    11  O    0.000000
    12  H    0.960119   0.000000
    13  O    2.169464   2.994897   0.000000
    14  Cu   4.049533   4.692243   2.063330   0.000000
    15  Cl   5.273679   6.127113   3.171543   2.296833   0.000000
    16  C    5.680380   6.120513   4.272189   2.985558   3.762740
    17  C    6.517160   7.028587   4.772560   2.963168   3.488918
    18  C    7.843991   8.262593   6.203561   4.345123   4.923185
    19  H    7.823502   8.125277   6.374292   4.580891   5.595435
    20  H    8.498984   8.961075   6.718176   4.732029   5.115395
    21  H    8.408242   8.828435   6.831985   5.103286   5.423403
    22  N    5.943279   6.462295   4.092401   2.054883   3.135493
    23  H    6.837165   7.456829   4.953911   3.240583   2.984149
    24  H    6.185128   6.578722   4.536071   2.598487   4.080673
    25  H    6.593207   7.175683   4.604639   2.558751   3.083370
    26  O    6.585882   6.964356   5.384889   4.278908   4.778688
    27  H    6.286130   6.603195   5.365395   4.610646   5.175495
    28  O    4.483262   4.913986   3.237576   2.391146   3.567697
                   16         17         18         19         20
    16  C    0.000000
    17  C    1.514091   0.000000
    18  C    2.539468   1.522364   0.000000
    19  H    2.820690   2.166463   1.086483   0.000000
    20  H    3.463882   2.142794   1.084829   1.764133   0.000000
    21  H    2.791212   2.155714   1.083273   1.761306   1.759154
    22  N    2.430580   1.472956   2.499936   2.801149   2.724218
    23  H    2.074617   1.087596   2.144578   3.055460   2.480218
    24  H    2.868830   2.047549   2.564011   2.473765   2.768559
    25  H    3.269156   2.032672   2.826564   3.297425   2.661908
    26  O    1.314057   2.364031   2.795701   3.067999   3.819170
    27  H    1.874053   3.206080   3.726958   3.877182   4.766894
    28  O    1.210139   2.406641   3.601681   3.722896   4.459466
                   21         22         23         24         25
    21  H    0.000000
    22  N    3.429396   0.000000
    23  H    2.464977   2.068086   0.000000
    24  H    3.601648   1.011529   2.890818   0.000000
    25  H    3.752852   1.010066   2.233876   1.610922   0.000000
    26  O    2.536072   3.603628   2.716126   3.960464   4.356417
    27  H    3.458083   4.297956   3.535924   4.632354   5.118256
    28  O    3.979829   2.708641   2.916429   3.106252   3.623276
                   26         27         28
    26  O    0.000000
    27  H    0.962527   0.000000
    28  O    2.218768   2.302476   0.000000
 Stoichiometry    C6H14ClCuN2O4(1+,2)
 Framework group  C1[X(C6H14ClCuN2O4)]
 Deg. of freedom    78
 Full point group                 C1      NOp   1
 RotChk:  IX=0 Diff= 1.61D-01
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        2.593058    0.144774    0.581038
      2          6           0        2.350017   -1.140059   -0.180369
      3          6           0        3.603560   -1.747169   -0.801493
      4          1           0        3.322641   -2.634278   -1.358028
      5          1           0        4.322364   -2.061166   -0.050937
      6          1           0        4.087385   -1.049911   -1.478708
      7          7           0        1.292027   -0.863235   -1.157996
      8          1           0        1.937560   -1.827870    0.555926
      9          1           0        0.811153   -1.723235   -1.373374
     10          1           0        1.693970   -0.528925   -2.025071
     11          8           0        3.626475    0.256516    1.364493
     12          1           0        4.182850   -0.525722    1.384005
     13          8           0        1.814465    1.081763    0.503007
     14         29           0        0.074600    0.684911   -0.532709
     15         17           0       -0.955153    2.598984    0.209842
     16          6           0       -1.908644   -0.959363    0.976153
     17          6           0       -2.659177   -0.414883   -0.220807
     18          6           0       -3.768497   -1.334657   -0.711745
     19          1           0       -3.370256   -2.292644   -1.034405
     20          1           0       -4.277432   -0.870044   -1.549583
     21          1           0       -4.492332   -1.509964    0.074900
     22          7           0       -1.689859   -0.064240   -1.272982
     23          1           0       -3.093175    0.518694    0.129828
     24          1           0       -1.526981   -0.867579   -1.865694
     25          1           0       -2.105934    0.635703   -1.870639
     26          8           0       -2.691371   -1.535930    1.860265
     27          1           0       -2.173814   -1.814626    2.622447
     28          8           0       -0.714678   -0.838988    1.132330
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.7292462      0.3466306      0.2989554
 Leave Link  202 at Fri Jul  2 13:30:46 2021, MaxMem=  4294967296 cpu:         0.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l301.exe)
 Standard basis: 6-31++G(d,p) (6D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   387 symmetry adapted cartesian basis functions of A   symmetry.
 There are   384 symmetry adapted basis functions of A   symmetry.
   384 basis functions,   669 primitive gaussians,   387 cartesian basis functions
    71 alpha electrons       70 beta electrons
       nuclear repulsion energy      1566.4327196251 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   28 NActive=   28 NUniq=   28 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   28.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      28
 GePol: Total number of spheres                      =      28
 GePol: Number of exposed spheres                    =      28 (100.00%)
 GePol: Number of points                             =    2142
 GePol: Average weight of points                     =       0.14
 GePol: Minimum weight of points                     =   0.73D-11
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     150
 GePol: Fraction of low-weight points (<1% of avg)   =       7.00%
 GePol: Cavity surface area                          =    290.599 Ang**2
 GePol: Cavity volume                                =    304.959 Ang**3
 Leave Link  301 at Fri Jul  2 13:30:46 2021, MaxMem=  4294967296 cpu:         0.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   384 RedAO= T EigKep=  1.02D-06  NBF=   384
 NBsUse=   384 1.00D-06 EigRej= -1.00D+00 NBFU=   384
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   383   383   383   383   383 MxSgAt=    28 MxSgA2=    28.
 Leave Link  302 at Fri Jul  2 13:30:48 2021, MaxMem=  4294967296 cpu:        25.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Fri Jul  2 13:30:48 2021, MaxMem=  4294967296 cpu:         3.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l401.exe)
 Lowest energy guess from the checkpoint file:  "/gpfs/scratch/acf6/Gau-24394.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999959   -0.007972    0.000426   -0.004340 Ang=  -1.04 deg.
 Guess basis will be translated and rotated to current coordinates.
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999030    0.042142   -0.003367    0.012280 Ang=   5.05 deg.
 Guess basis will be translated and rotated to current coordinates.
 CkInt1:  FT= 2.61D-01
 Max alpha theta=  8.548 degrees.
 Max  beta theta=  8.516 degrees.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7530 S= 0.5015
 Leave Link  401 at Fri Jul  2 13:30:50 2021, MaxMem=  4294967296 cpu:        34.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=      476945 IEndB=      476945 NGot=  4294967296 MDV=  4294657148
 LenX=  4294657148 LenY=  4294506938
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 880000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    13764492.
 Iteration    1 A*A^-1 deviation from unit magnitude is 5.33D-15 for   2130.
 Iteration    1 A*A^-1 deviation from orthogonality  is 2.97D-15 for   1410    750.
 Iteration    1 A^-1*A deviation from unit magnitude is 5.33D-15 for   2128.
 Iteration    1 A^-1*A deviation from orthogonality  is 1.31D-09 for   1912   1665.
 Iteration    2 A*A^-1 deviation from unit magnitude is 2.66D-15 for   1033.
 Iteration    2 A*A^-1 deviation from orthogonality  is 2.00D-15 for   1913     30.
 Iteration    2 A^-1*A deviation from unit magnitude is 9.99D-16 for   2043.
 Iteration    2 A^-1*A deviation from orthogonality  is 3.71D-16 for   1975    875.
 E= -2747.58886965346    
 DIIS: error= 3.56D-03 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2747.58886965346     IErMin= 1 ErrMin= 3.56D-03
 ErrMax= 3.56D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.15D-03 BMatP= 3.15D-03
 IDIUse=3 WtCom= 9.64D-01 WtEn= 3.56D-02
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=   102.130 Goal=   None    Shift=    0.000
 Gap=   221.382 Goal=   None    Shift=    0.000
 GapD=  102.130 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1.
 RMSDP=1.04D-01 MaxDP=2.00D+01              OVMax= 3.40D-03

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  1.04D-01    CP:  1.08D+00
 E= -2747.58907771409     Delta-E=       -0.000208060636 Rises=F Damp=F
 DIIS: error= 2.08D-04 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -2747.58907771409     IErMin= 2 ErrMin= 2.08D-04
 ErrMax= 2.08D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.77D-04 BMatP= 3.15D-03
 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.08D-03
 Coeff-Com:  0.816D-01 0.918D+00
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:      0.814D-01 0.919D+00
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.298 Goal=   None    Shift=    0.000
 RMSDP=8.96D-03 MaxDP=1.73D+00 DE=-2.08D-04 OVMax= 2.26D-03

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  7.69D-04    CP:  1.08D+00  1.09D+00
 E= -2747.58908258490     Delta-E=       -0.000004870804 Rises=F Damp=F
 DIIS: error= 2.10D-04 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2747.58908258490     IErMin= 2 ErrMin= 2.08D-04
 ErrMax= 2.10D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.62D-04 BMatP= 1.77D-04
 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.10D-03
 Coeff-Com: -0.508D-02 0.490D+00 0.515D+00
 Coeff-En:   0.000D+00 0.460D+00 0.540D+00
 Coeff:     -0.507D-02 0.490D+00 0.515D+00
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.298 Goal=   None    Shift=    0.000
 RMSDP=1.32D-03 MaxDP=2.50D-01 DE=-4.87D-06 OVMax= 1.11D-03

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  1.79D-04    CP:  1.08D+00  1.10D+00  1.03D+00
 E= -2747.58911026110     Delta-E=       -0.000027676199 Rises=F Damp=F
 DIIS: error= 1.89D-05 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2747.58911026110     IErMin= 4 ErrMin= 1.89D-05
 ErrMax= 1.89D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.74D-06 BMatP= 1.62D-04
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.340D-02 0.191D+00 0.218D+00 0.595D+00
 Coeff:     -0.340D-02 0.191D+00 0.218D+00 0.595D+00
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.298 Goal=   None    Shift=    0.000
 RMSDP=2.62D-04 MaxDP=5.19D-02 DE=-2.77D-05 OVMax= 1.03D-04

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  2.62D-05    CP:  1.08D+00  1.10D+00  1.06D+00  9.15D-01
 E= -2747.58911048902     Delta-E=       -0.000000227926 Rises=F Damp=F
 DIIS: error= 1.01D-05 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2747.58911048902     IErMin= 5 ErrMin= 1.01D-05
 ErrMax= 1.01D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.52D-07 BMatP= 1.74D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.705D-03 0.443D-02 0.146D-01 0.306D+00 0.676D+00
 Coeff:     -0.705D-03 0.443D-02 0.146D-01 0.306D+00 0.676D+00
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.298 Goal=   None    Shift=    0.000
 RMSDP=1.27D-04 MaxDP=2.38D-02 DE=-2.28D-07 OVMax= 4.62D-05

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  1.21D-05    CP:  1.08D+00  1.10D+00  1.06D+00  1.05D+00  6.61D-01
 E= -2747.58911052946     Delta-E=       -0.000000040443 Rises=F Damp=F
 DIIS: error= 2.84D-06 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2747.58911052946     IErMin= 6 ErrMin= 2.84D-06
 ErrMax= 2.84D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.21D-08 BMatP= 3.52D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.104D-03-0.243D-01-0.223D-01 0.775D-01 0.334D+00 0.635D+00
 Coeff:      0.104D-03-0.243D-01-0.223D-01 0.775D-01 0.334D+00 0.635D+00
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.298 Goal=   None    Shift=    0.000
 RMSDP=3.21D-05 MaxDP=6.40D-03 DE=-4.04D-08 OVMax= 1.87D-05

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  1.47D-06    CP:  1.08D+00  1.10D+00  1.07D+00  1.04D+00  7.64D-01
                    CP:  1.01D+00
 E= -2747.58911053768     Delta-E=       -0.000000008213 Rises=F Damp=F
 DIIS: error= 1.24D-06 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2747.58911053768     IErMin= 7 ErrMin= 1.24D-06
 ErrMax= 1.24D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.93D-09 BMatP= 4.21D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.716D-04-0.884D-02-0.848D-02 0.122D-01 0.801D-01 0.228D+00
 Coeff-Com:  0.697D+00
 Coeff:      0.716D-04-0.884D-02-0.848D-02 0.122D-01 0.801D-01 0.228D+00
 Coeff:      0.697D+00
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.298 Goal=   None    Shift=    0.000
 RMSDP=8.43D-06 MaxDP=1.62D-03 DE=-8.21D-09 OVMax= 1.75D-05

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  7.07D-07    CP:  1.08D+00  1.10D+00  1.07D+00  1.04D+00  7.56D-01
                    CP:  1.05D+00  1.21D+00
 E= -2747.58911053957     Delta-E=       -0.000000001896 Rises=F Damp=F
 DIIS: error= 1.12D-06 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2747.58911053957     IErMin= 8 ErrMin= 1.12D-06
 ErrMax= 1.12D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.54D-09 BMatP= 2.93D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.115D-04 0.166D-02 0.135D-02-0.136D-01-0.476D-01-0.506D-01
 Coeff-Com:  0.329D+00 0.780D+00
 Coeff:      0.115D-04 0.166D-02 0.135D-02-0.136D-01-0.476D-01-0.506D-01
 Coeff:      0.329D+00 0.780D+00
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.298 Goal=   None    Shift=    0.000
 RMSDP=5.58D-06 MaxDP=1.07D-03 DE=-1.90D-09 OVMax= 2.16D-05

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  5.35D-07    CP:  1.08D+00  1.10D+00  1.07D+00  1.04D+00  7.57D-01
                    CP:  1.03D+00  1.37D+00  1.73D+00
 E= -2747.58911054137     Delta-E=       -0.000000001794 Rises=F Damp=F
 DIIS: error= 1.03D-06 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2747.58911054137     IErMin= 9 ErrMin= 1.03D-06
 ErrMax= 1.03D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.71D-10 BMatP= 1.54D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.345D-04 0.375D-02 0.359D-02-0.237D-02-0.304D-01-0.856D-01
 Coeff-Com: -0.346D+00-0.942D-01 0.155D+01
 Coeff:     -0.345D-04 0.375D-02 0.359D-02-0.237D-02-0.304D-01-0.856D-01
 Coeff:     -0.346D+00-0.942D-01 0.155D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.298 Goal=   None    Shift=    0.000
 RMSDP=3.63D-06 MaxDP=6.29D-04 DE=-1.79D-09 OVMax= 4.02D-05

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  4.07D-07    CP:  1.08D+00  1.10D+00  1.07D+00  1.04D+00  7.60D-01
                    CP:  9.98D-01  1.59D+00  3.00D+00  2.55D+00
 E= -2747.58911054407     Delta-E=       -0.000000002703 Rises=F Damp=F
 DIIS: error= 8.41D-07 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2747.58911054407     IErMin=10 ErrMin= 8.41D-07
 ErrMax= 8.41D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.74D-10 BMatP= 8.71D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.193D-04-0.117D-02-0.935D-03 0.146D-01 0.483D-01 0.492D-01
 Coeff-Com: -0.448D+00-0.902D+00 0.160D+00 0.208D+01
 Coeff:     -0.193D-04-0.117D-02-0.935D-03 0.146D-01 0.483D-01 0.492D-01
 Coeff:     -0.448D+00-0.902D+00 0.160D+00 0.208D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.298 Goal=   None    Shift=    0.000
 RMSDP=4.26D-06 MaxDP=5.06D-04 DE=-2.70D-09 OVMax= 8.25D-05

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  2.34D-06    CP:  1.08D+00  1.10D+00  1.07D+00  1.03D+00  7.65D-01
                    CP:  9.42D-01  2.00D+00  3.00D+00  3.00D+00  3.00D+00
 E= -2747.58911054764     Delta-E=       -0.000000003571 Rises=F Damp=F
 DIIS: error= 4.46D-07 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2747.58911054764     IErMin=11 ErrMin= 4.46D-07
 ErrMax= 4.46D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.21D-10 BMatP= 5.74D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.153D-04-0.347D-02-0.325D-02 0.834D-02 0.501D-01 0.857D-01
 Coeff-Com:  0.478D-02-0.392D+00-0.998D+00 0.109D+01 0.116D+01
 Coeff:      0.153D-04-0.347D-02-0.325D-02 0.834D-02 0.501D-01 0.857D-01
 Coeff:      0.478D-02-0.392D+00-0.998D+00 0.109D+01 0.116D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.298 Goal=   None    Shift=    0.000
 RMSDP=3.77D-06 MaxDP=3.73D-04 DE=-3.57D-09 OVMax= 6.55D-05

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  6.98D-07    CP:  1.08D+00  1.10D+00  1.07D+00  1.02D+00  7.72D-01
                    CP:  8.97D-01  2.35D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.84D+00
 E= -2747.58911054875     Delta-E=       -0.000000001108 Rises=F Damp=F
 DIIS: error= 1.32D-07 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2747.58911054875     IErMin=12 ErrMin= 1.32D-07
 ErrMax= 1.32D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.28D-11 BMatP= 2.21D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.761D-05-0.823D-03-0.780D-03-0.385D-03 0.754D-02 0.148D-01
 Coeff-Com:  0.756D-01 0.424D-01-0.321D+00-0.304D-01 0.341D+00 0.873D+00
 Coeff:      0.761D-05-0.823D-03-0.780D-03-0.385D-03 0.754D-02 0.148D-01
 Coeff:      0.756D-01 0.424D-01-0.321D+00-0.304D-01 0.341D+00 0.873D+00
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.298 Goal=   None    Shift=    0.000
 RMSDP=9.81D-07 MaxDP=1.66D-04 DE=-1.11D-09 OVMax= 1.30D-05

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  1.05D-07    CP:  1.08D+00  1.10D+00  1.07D+00  1.02D+00  7.75D-01
                    CP:  8.92D-01  2.40D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.98D+00  1.22D+00
 E= -2747.58911054887     Delta-E=       -0.000000000118 Rises=F Damp=F
 DIIS: error= 8.93D-08 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2747.58911054887     IErMin=13 ErrMin= 8.93D-08
 ErrMax= 8.93D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.28D-11 BMatP= 3.28D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.656D-06 0.570D-03 0.543D-03-0.240D-02-0.969D-02-0.167D-01
 Coeff-Com:  0.298D-01 0.122D+00 0.129D+00-0.305D+00-0.161D+00 0.399D+00
 Coeff-Com:  0.814D+00
 Coeff:     -0.656D-06 0.570D-03 0.543D-03-0.240D-02-0.969D-02-0.167D-01
 Coeff:      0.298D-01 0.122D+00 0.129D+00-0.305D+00-0.161D+00 0.399D+00
 Coeff:      0.814D+00
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.298 Goal=   None    Shift=    0.000
 RMSDP=7.73D-07 MaxDP=1.52D-04 DE=-1.18D-10 OVMax= 4.70D-06

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  4.78D-08    CP:  1.08D+00  1.10D+00  1.07D+00  1.02D+00  7.75D-01
                    CP:  8.87D-01  2.41D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.01D+00  1.27D+00  1.50D+00
 E= -2747.58911054891     Delta-E=       -0.000000000046 Rises=F Damp=F
 DIIS: error= 7.32D-08 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -2747.58911054891     IErMin=14 ErrMin= 7.32D-08
 ErrMax= 7.32D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.91D-12 BMatP= 1.28D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.175D-05 0.345D-03 0.332D-03-0.644D-03-0.445D-02-0.819D-02
 Coeff-Com: -0.529D-02 0.293D-01 0.107D+00-0.928D-01-0.118D+00-0.441D-01
 Coeff-Com:  0.257D+00 0.880D+00
 Coeff:     -0.175D-05 0.345D-03 0.332D-03-0.644D-03-0.445D-02-0.819D-02
 Coeff:     -0.529D-02 0.293D-01 0.107D+00-0.928D-01-0.118D+00-0.441D-01
 Coeff:      0.257D+00 0.880D+00
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.298 Goal=   None    Shift=    0.000
 RMSDP=1.99D-07 MaxDP=3.87D-05 DE=-4.64D-11 OVMax= 1.70D-06

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  3.11D-08    CP:  1.08D+00  1.10D+00  1.07D+00  1.02D+00  7.75D-01
                    CP:  8.85D-01  2.41D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.00D+00  1.26D+00  1.71D+00  1.42D+00
 E= -2747.58911054890     Delta-E=        0.000000000011 Rises=F Damp=F
 DIIS: error= 6.19D-08 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=14 EnMin= -2747.58911054891     IErMin=15 ErrMin= 6.19D-08
 ErrMax= 6.19D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.25D-12 BMatP= 4.91D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.250D-06-0.324D-03-0.310D-03 0.141D-02 0.556D-02 0.940D-02
 Coeff-Com: -0.189D-01-0.747D-01-0.676D-01 0.180D+00 0.898D-01-0.257D+00
 Coeff-Com: -0.485D+00 0.763D-01 0.154D+01
 Coeff:      0.250D-06-0.324D-03-0.310D-03 0.141D-02 0.556D-02 0.940D-02
 Coeff:     -0.189D-01-0.747D-01-0.676D-01 0.180D+00 0.898D-01-0.257D+00
 Coeff:     -0.485D+00 0.763D-01 0.154D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.298 Goal=   None    Shift=    0.000
 RMSDP=1.36D-07 MaxDP=1.57D-05 DE= 1.09D-11 OVMax= 2.78D-06

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  2.69D-08    CP:  1.08D+00  1.10D+00  1.07D+00  1.02D+00  7.75D-01
                    CP:  8.84D-01  2.40D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.98D+00  1.23D+00  1.93D+00  1.94D+00  2.19D+00
 E= -2747.58911054892     Delta-E=       -0.000000000013 Rises=F Damp=F
 DIIS: error= 4.54D-08 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -2747.58911054892     IErMin=16 ErrMin= 4.54D-08
 ErrMax= 4.54D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.80D-12 BMatP= 3.25D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.172D-05-0.383D-03-0.369D-03 0.837D-03 0.518D-02 0.948D-02
 Coeff-Com:  0.357D-02-0.394D-01-0.115D+00 0.115D+00 0.131D+00 0.101D-01
 Coeff-Com: -0.313D+00-0.865D+00 0.203D+00 0.186D+01
 Coeff:      0.172D-05-0.383D-03-0.369D-03 0.837D-03 0.518D-02 0.948D-02
 Coeff:      0.357D-02-0.394D-01-0.115D+00 0.115D+00 0.131D+00 0.101D-01
 Coeff:     -0.313D+00-0.865D+00 0.203D+00 0.186D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.298 Goal=   None    Shift=    0.000
 RMSDP=1.39D-07 MaxDP=1.22D-05 DE=-1.27D-11 OVMax= 4.58D-06

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  3.52D-08    CP:  1.08D+00  1.10D+00  1.07D+00  1.02D+00  7.75D-01
                    CP:  8.85D-01  2.40D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.95D+00  1.18D+00  2.08D+00  2.31D+00  3.00D+00
                    CP:  3.00D+00
 E= -2747.58911054888     Delta-E=        0.000000000034 Rises=F Damp=F
 DIIS: error= 2.11D-08 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=16 EnMin= -2747.58911054892     IErMin=17 ErrMin= 2.11D-08
 ErrMax= 2.11D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.65D-13 BMatP= 1.80D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.227D-06 0.185D-03 0.172D-03-0.731D-03-0.318D-02-0.493D-02
 Coeff-Com:  0.844D-02 0.405D-01 0.388D-01-0.946D-01-0.534D-01 0.127D+00
 Coeff-Com:  0.258D+00 0.294D-02-0.774D+00-0.108D+00 0.156D+01
 Coeff:     -0.227D-06 0.185D-03 0.172D-03-0.731D-03-0.318D-02-0.493D-02
 Coeff:      0.844D-02 0.405D-01 0.388D-01-0.946D-01-0.534D-01 0.127D+00
 Coeff:      0.258D+00 0.294D-02-0.774D+00-0.108D+00 0.156D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.298 Goal=   None    Shift=    0.000
 RMSDP=2.49D-07 MaxDP=4.63D-05 DE= 3.37D-11 OVMax= 3.04D-06

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  4.78D-08    CP:  1.08D+00  1.10D+00  1.07D+00  1.02D+00  7.74D-01
                    CP:  8.85D-01  2.39D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.93D+00  1.14D+00  1.92D+00  2.18D+00  3.00D+00
                    CP:  3.00D+00  2.61D+00
 E= -2747.58911054899     Delta-E=       -0.000000000108 Rises=F Damp=F
 DIIS: error= 4.41D-09 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=18 EnMin= -2747.58911054899     IErMin=18 ErrMin= 4.41D-09
 ErrMax= 4.41D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.97D-14 BMatP= 4.65D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.352D-06 0.125D-03 0.118D-03-0.373D-03-0.197D-02-0.307D-02
 Coeff-Com:  0.210D-02 0.213D-01 0.312D-01-0.513D-01-0.400D-01 0.446D-01
 Coeff-Com:  0.140D+00 0.134D+00-0.301D+00-0.330D+00 0.549D+00 0.805D+00
 Coeff:     -0.352D-06 0.125D-03 0.118D-03-0.373D-03-0.197D-02-0.307D-02
 Coeff:      0.210D-02 0.213D-01 0.312D-01-0.513D-01-0.400D-01 0.446D-01
 Coeff:      0.140D+00 0.134D+00-0.301D+00-0.330D+00 0.549D+00 0.805D+00
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.298 Goal=   None    Shift=    0.000
 RMSDP=4.94D-08 MaxDP=9.26D-06 DE=-1.08D-10 OVMax= 5.43D-07

 Cycle  19  Pass 1  IDiag  1:
 RMSU=  6.57D-09    CP:  1.08D+00  1.10D+00  1.07D+00  1.02D+00  7.74D-01
                    CP:  8.85D-01  2.39D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.93D+00  1.13D+00  1.85D+00  2.08D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  1.26D+00
 E= -2747.58911054897     Delta-E=        0.000000000023 Rises=F Damp=F
 DIIS: error= 2.50D-09 at cycle  19 NSaved=  19.
 NSaved=19 IEnMin=18 EnMin= -2747.58911054899     IErMin=19 ErrMin= 2.50D-09
 ErrMax= 2.50D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.38D-14 BMatP= 9.97D-14
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.702D-08-0.276D-04-0.256D-04 0.140D-03 0.483D-03 0.856D-03
 Coeff-Com: -0.240D-02-0.698D-02-0.478D-02 0.172D-01 0.659D-02-0.279D-01
 Coeff-Com: -0.470D-01 0.260D-01 0.168D+00-0.380D-01-0.349D+00 0.173D+00
 Coeff-Com:  0.108D+01
 Coeff:     -0.702D-08-0.276D-04-0.256D-04 0.140D-03 0.483D-03 0.856D-03
 Coeff:     -0.240D-02-0.698D-02-0.478D-02 0.172D-01 0.659D-02-0.279D-01
 Coeff:     -0.470D-01 0.260D-01 0.168D+00-0.380D-01-0.349D+00 0.173D+00
 Coeff:      0.108D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.298 Goal=   None    Shift=    0.000
 RMSDP=1.89D-08 MaxDP=2.25D-06 DE= 2.27D-11 OVMax= 2.03D-07

 Cycle  20  Pass 1  IDiag  1:
 RMSU=  6.79D-09    CP:  1.08D+00  1.10D+00  1.07D+00  1.02D+00  7.74D-01
                    CP:  8.85D-01  2.39D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.93D+00  1.13D+00  1.82D+00  2.00D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  1.40D+00  1.84D+00
 E= -2747.58911054887     Delta-E=        0.000000000096 Rises=F Damp=F
 DIIS: error= 1.71D-09 at cycle  20 NSaved=  20.
 NSaved=20 IEnMin=18 EnMin= -2747.58911054899     IErMin=20 ErrMin= 1.71D-09
 ErrMax= 1.71D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.77D-15 BMatP= 2.38D-14
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Large coefficients: NSaved= 20 BigCof=    0.00 CofMax=   10.00 Det=-9.14D-15
 Inversion failed.  Reducing to 19 matrices.
 Large coefficients: NSaved= 19 BigCof=    0.00 CofMax=   10.00 Det=-9.14D-15
 Inversion failed.  Reducing to 18 matrices.
 Large coefficients: NSaved= 18 BigCof=    0.00 CofMax=   10.00 Det=-9.78D-15
 Inversion failed.  Reducing to 17 matrices.
 Large coefficients: NSaved= 17 BigCof=    0.00 CofMax=   10.00 Det=-9.79D-15
 Inversion failed.  Reducing to 16 matrices.
 Coeff-Com:  0.202D-04-0.943D-05-0.236D-03-0.869D-03-0.651D-03 0.235D-02
 Coeff-Com:  0.149D-02-0.503D-02-0.116D-01-0.664D-02 0.404D-01 0.282D-01
 Coeff-Com: -0.104D+00-0.110D+00 0.174D+00 0.993D+00
 Coeff:      0.202D-04-0.943D-05-0.236D-03-0.869D-03-0.651D-03 0.235D-02
 Coeff:      0.149D-02-0.503D-02-0.116D-01-0.664D-02 0.404D-01 0.282D-01
 Coeff:     -0.104D+00-0.110D+00 0.174D+00 0.993D+00
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.298 Goal=   None    Shift=    0.000
 RMSDP=4.55D-09 MaxDP=6.96D-07 DE= 9.64D-11 OVMax= 5.26D-08

 Error on total polarization charges =  0.01460
 SCF Done:  E(UBHandHLYP) =  -2747.58911055     A.U. after   20 cycles
            NFock= 20  Conv=0.45D-08     -V/T= 2.0031
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7530 S= 0.5015
 <L.S>= 0.000000000000E+00
 KE= 2.739083527344D+03 PE=-9.639858182981D+03 EE= 2.586752825463D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7530,   after     0.7500
 Leave Link  502 at Fri Jul  2 13:33:56 2021, MaxMem=  4294967296 cpu:      2933.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   384
 NBasis=   384 NAE=    71 NBE=    70 NFC=     0 NFV=     0
 NROrb=    384 NOA=    71 NOB=    70 NVA=   313 NVB=   314

 **** Warning!!: The largest alpha MO coefficient is  0.18317471D+03


 **** Warning!!: The largest beta MO coefficient is  0.18500048D+03

 Leave Link  801 at Fri Jul  2 13:33:56 2021, MaxMem=  4294967296 cpu:         1.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1101.exe)
 Using compressed storage, NAtomX=    28.
 Will process     29 centers per pass.
 Leave Link 1101 at Fri Jul  2 13:34:01 2021, MaxMem=  4294967296 cpu:        71.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Fri Jul  2 13:34:01 2021, MaxMem=  4294967296 cpu:         1.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    28.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966968.
 G2DrvN: will do    29 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     252
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Fri Jul  2 13:38:32 2021, MaxMem=  4294967296 cpu:      4308.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294966244 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 880000000 NMat=  87 IRICut=     217 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=   87 NMatS0=     87 NMatT0=    0 NMatD0=   87 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are    87 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
     84 vectors produced by pass  0 Test12= 5.08D-14 1.15D-09 XBig12= 1.17D+02 2.33D+00.
 AX will form    84 AO Fock derivatives at one time.
     84 vectors produced by pass  1 Test12= 5.08D-14 1.15D-09 XBig12= 1.11D+01 4.77D-01.
     84 vectors produced by pass  2 Test12= 5.08D-14 1.15D-09 XBig12= 2.52D-01 1.28D-01.
     84 vectors produced by pass  3 Test12= 5.08D-14 1.15D-09 XBig12= 3.53D-03 4.48D-03.
     84 vectors produced by pass  4 Test12= 5.08D-14 1.15D-09 XBig12= 4.24D-05 5.16D-04.
     84 vectors produced by pass  5 Test12= 5.08D-14 1.15D-09 XBig12= 3.85D-07 5.28D-05.
     82 vectors produced by pass  6 Test12= 5.08D-14 1.15D-09 XBig12= 3.60D-09 4.07D-06.
     29 vectors produced by pass  7 Test12= 5.08D-14 1.15D-09 XBig12= 3.10D-11 3.77D-07.
      4 vectors produced by pass  8 Test12= 5.08D-14 1.15D-09 XBig12= 2.64D-13 2.55D-08.
      3 vectors produced by pass  9 Test12= 5.08D-14 1.15D-09 XBig12= 8.74D-15 7.75D-09.
      2 vectors produced by pass 10 Test12= 5.08D-14 1.15D-09 XBig12= 8.80D-16 1.95D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 8.88D-15
 Solved reduced A of dimension   624 with    87 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      156.49 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Fri Jul  2 13:56:53 2021, MaxMem=  4294967296 cpu:     17574.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     252
 Leave Link  701 at Fri Jul  2 13:57:03 2021, MaxMem=  4294967296 cpu:       149.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Fri Jul  2 13:57:03 2021, MaxMem=  4294967296 cpu:         0.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Fri Jul  2 14:00:39 2021, MaxMem=  4294967296 cpu:      3454.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l716.exe)
 Dipole        = 1.71364476D+00-5.68132962D+00-2.67822513D+00
 Polarizability= 1.73633576D+02-9.16041076D+00 1.55318415D+02
                 4.74298001D+00 2.75820918D+00 1.40520285D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.001586206    0.003507313    0.000683266
      2        6          -0.001434701   -0.000169040   -0.001540476
      3        6           0.000600955    0.000173364    0.000406958
      4        1          -0.000077758   -0.000096885    0.000068443
      5        1           0.000292618   -0.000001644   -0.000279940
      6        1           0.000022535    0.000009751    0.000028424
      7        7          -0.000111886    0.005516488    0.002713769
      8        1           0.000118030   -0.000228417    0.000454391
      9        1           0.000709509    0.000670504    0.000998657
     10        1          -0.000886271   -0.003571318    0.000641080
     11        8          -0.000425411   -0.000906065   -0.000486104
     12        1          -0.000174395    0.000624099    0.000241333
     13        8           0.001951840   -0.001239388    0.002785337
     14       29           0.003927935   -0.000946410   -0.011747661
     15       17          -0.002900724   -0.004497256    0.003515011
     16        6           0.000904100    0.000075270   -0.000361825
     17        6           0.000115208    0.000295341   -0.001239674
     18        6          -0.000228903   -0.000182168    0.000395323
     19        1          -0.000078028   -0.000147112    0.000020101
     20        1           0.000102276   -0.000022603    0.000034441
     21        1          -0.000141342    0.000098501    0.000024131
     22        7          -0.002423466    0.000244047    0.000824383
     23        1          -0.000012273   -0.000038453    0.000034128
     24        1           0.000003641    0.000241211   -0.000041744
     25        1          -0.000292341    0.000227005    0.000357321
     26        8          -0.000396267    0.000184208    0.000509964
     27        1           0.000085135   -0.000024593   -0.000063323
     28        8          -0.000836223    0.000204250    0.001024286
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.011747661 RMS     0.001879438
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Leave Link  716 at Fri Jul  2 14:00:39 2021, MaxMem=  4294967296 cpu:         2.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.005768008 RMS     0.001072570
 Search for a local minimum.
 Step number   3 out of a maximum of  162
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .10726D-02 SwitMx=.10000D-02 MixMth= 1
 Mixed Optimization -- RFO/linear search
 Second derivative matrix not updated -- analytic derivatives used.
 ITU=  0  0  0
 Use linear search instead of GDIIS.
     Eigenvalues ---    0.00140   0.00175   0.00256   0.00294   0.00313
     Eigenvalues ---    0.00466   0.00960   0.01218   0.01357   0.01789
     Eigenvalues ---    0.01962   0.02335   0.02848   0.03143   0.03498
     Eigenvalues ---    0.03899   0.03953   0.04059   0.04226   0.04523
     Eigenvalues ---    0.04713   0.04730   0.04786   0.04876   0.04910
     Eigenvalues ---    0.05055   0.05462   0.05676   0.05842   0.05900
     Eigenvalues ---    0.06152   0.07113   0.07793   0.09093   0.09599
     Eigenvalues ---    0.10531   0.11877   0.12920   0.13348   0.13498
     Eigenvalues ---    0.13761   0.14455   0.15572   0.16025   0.16457
     Eigenvalues ---    0.17070   0.17966   0.18161   0.19981   0.21245
     Eigenvalues ---    0.24440   0.24796   0.25957   0.30026   0.30330
     Eigenvalues ---    0.31865   0.33941   0.34566   0.35742   0.35960
     Eigenvalues ---    0.36011   0.36181   0.36223   0.36454   0.36705
     Eigenvalues ---    0.37011   0.37302   0.46997   0.47166   0.47792
     Eigenvalues ---    0.48316   0.48577   0.51150   0.55243   0.56313
     Eigenvalues ---    0.59095   0.82518   0.90684
 RFO step:  Lambda=-3.75852411D-03 EMin= 1.40022207D-03
 Quintic linear search produced a step of -0.09057.
 Iteration  1 RMS(Cart)=  0.04373549 RMS(Int)=  0.00274258
 Iteration  2 RMS(Cart)=  0.00393036 RMS(Int)=  0.00091256
 Iteration  3 RMS(Cart)=  0.00000868 RMS(Int)=  0.00091255
 Iteration  4 RMS(Cart)=  0.00000002 RMS(Int)=  0.00091255
 ITry= 1 IFail=0 DXMaxC= 2.41D-01 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.85943   0.00071   0.00014   0.00325   0.00165   2.86108
    R2        2.45972   0.00064  -0.00008  -0.00043  -0.00050   2.45922
    R3        2.30689  -0.00256   0.00006  -0.00176  -0.00258   2.30431
    R4        2.88191  -0.00056  -0.00015  -0.00247  -0.00262   2.87929
    R5        2.77200   0.00079   0.00002   0.00563   0.00519   2.77719
    R6        2.05740  -0.00017   0.00001  -0.00038  -0.00037   2.05703
    R7        2.04895   0.00008   0.00000   0.00020   0.00020   2.04915
    R8        2.05156   0.00003   0.00004   0.00029   0.00034   2.05189
    R9        2.05179   0.00001  -0.00001   0.00003   0.00001   2.05180
   R10        1.90594   0.00010   0.00002   0.00100   0.00102   1.90695
   R11        1.91333   0.00044  -0.00002   0.00006   0.00004   1.91337
   R12        3.90487  -0.00179   0.00029  -0.00760  -0.00617   3.89870
   R13        1.81436  -0.00052  -0.00004  -0.00054  -0.00058   1.81378
   R14        3.89913  -0.00403  -0.00059  -0.07080  -0.07041   3.82872
   R15        4.34039  -0.00577   0.00023  -0.06846  -0.06823   4.27216
   R16        3.88317  -0.00269  -0.00042  -0.02282  -0.02323   3.85994
   R17        2.86122  -0.00099   0.00000  -0.00084  -0.00083   2.86038
   R18        2.48321  -0.00056   0.00004  -0.00598  -0.00594   2.47727
   R19        2.28683   0.00067  -0.00003   0.00389   0.00387   2.29070
   R20        2.87685  -0.00007   0.00000  -0.00080  -0.00080   2.87606
   R21        2.78348  -0.00064  -0.00004   0.00061   0.00057   2.78405
   R22        2.05526  -0.00004   0.00000   0.00060   0.00060   2.05586
   R23        2.05315   0.00015   0.00001   0.00034   0.00034   2.05350
   R24        2.05003   0.00006   0.00001  -0.00012  -0.00012   2.04991
   R25        2.04709  -0.00011  -0.00001  -0.00009  -0.00010   2.04699
   R26        1.91151  -0.00024  -0.00001  -0.00070  -0.00071   1.91081
   R27        1.90875   0.00033   0.00001   0.00021   0.00022   1.90896
   R28        1.81891   0.00002   0.00000   0.00043   0.00043   1.81934
    A1        2.09820  -0.00016   0.00039   0.00208   0.00297   2.10117
    A2        2.11429  -0.00005  -0.00024  -0.00404  -0.00527   2.10902
    A3        2.07026   0.00022  -0.00015   0.00200   0.00234   2.07260
    A4        1.99429   0.00056   0.00023   0.00437   0.00492   1.99920
    A5        1.86604  -0.00017  -0.00031  -0.00580  -0.00680   1.85924
    A6        1.83069   0.00007   0.00001   0.00425   0.00436   1.83505
    A7        1.97854  -0.00053   0.00019  -0.00027   0.00025   1.97879
    A8        1.91276  -0.00015  -0.00022  -0.00306  -0.00345   1.90932
    A9        1.87204   0.00024   0.00009   0.00069   0.00085   1.87289
   A10        1.89842   0.00023   0.00000   0.00079   0.00079   1.89921
   A11        1.95821  -0.00052  -0.00022  -0.00346  -0.00368   1.95453
   A12        1.94407   0.00007   0.00017   0.00184   0.00201   1.94608
   A13        1.86478   0.00005  -0.00012  -0.00073  -0.00085   1.86393
   A14        1.89729  -0.00008  -0.00003  -0.00011  -0.00014   1.89715
   A15        1.89854   0.00026   0.00019   0.00163   0.00182   1.90037
   A16        1.90211   0.00164   0.00010   0.00408   0.00302   1.90513
   A17        1.92488  -0.00110  -0.00008  -0.00876  -0.00877   1.91611
   A18        1.94405  -0.00178  -0.00020  -0.02015  -0.01879   1.92526
   A19        1.86288  -0.00106   0.00007  -0.01438  -0.01406   1.84881
   A20        2.00706  -0.00074  -0.00041  -0.01279  -0.01383   1.99324
   A21        1.81899   0.00302   0.00054   0.05363   0.05377   1.87276
   A22        1.98490   0.00036   0.00027   0.00214   0.00241   1.98731
   A23        2.00674   0.00014   0.00043   0.00406   0.00662   2.01336
   A24        1.36862   0.00108  -0.00002   0.01150   0.00906   1.37768
   A25        1.69486  -0.00012  -0.00036   0.00365  -0.00158   1.69328
   A26        1.62631  -0.00141  -0.00019   0.00552   0.00028   1.62660
   A27        1.60612   0.00102  -0.00012   0.01088   0.01070   1.61682
   A28        1.97622   0.00058  -0.00003   0.00599   0.00596   1.98217
   A29        2.15955  -0.00159  -0.00001  -0.00739  -0.00740   2.15215
   A30        2.14660   0.00102   0.00005   0.00144   0.00149   2.14809
   A31        1.98109   0.00108   0.00016   0.00213   0.00227   1.98336
   A32        1.90087  -0.00161  -0.00004  -0.00717  -0.00720   1.89366
   A33        1.82515   0.00012   0.00002   0.00126   0.00129   1.82644
   A34        1.97468   0.00020  -0.00024  -0.00047  -0.00072   1.97396
   A35        1.90901  -0.00019   0.00003   0.00185   0.00187   1.91089
   A36        1.86351   0.00038   0.00009   0.00268   0.00277   1.86628
   A37        1.94056  -0.00006   0.00001  -0.00140  -0.00139   1.93917
   A38        1.90939   0.00016  -0.00007   0.00012   0.00005   1.90943
   A39        1.92890  -0.00020   0.00008  -0.00001   0.00007   1.92897
   A40        1.89676  -0.00002  -0.00005   0.00058   0.00054   1.89730
   A41        1.89429   0.00012   0.00002   0.00066   0.00069   1.89498
   A42        1.89302   0.00000   0.00000   0.00009   0.00009   1.89311
   A43        1.97634  -0.00175   0.00068  -0.01789  -0.01720   1.95914
   A44        1.94160   0.00050  -0.00029   0.00753   0.00717   1.94877
   A45        1.89045   0.00041  -0.00027   0.00402   0.00377   1.89422
   A46        1.91290   0.00033  -0.00018  -0.00071  -0.00079   1.91212
   A47        1.89289   0.00088  -0.00002   0.00691   0.00680   1.89969
   A48        1.84415  -0.00023   0.00003   0.00161   0.00162   1.84577
   A49        1.91721   0.00020   0.00002   0.00433   0.00435   1.92155
   A50        3.30097   0.00090  -0.00048   0.01453   0.00912   3.31009
   A51        3.23243  -0.00039  -0.00030   0.01640   0.01099   3.24341
   A52        3.18642   0.00360  -0.00239   0.17718   0.17500   3.36142
   A53        3.34648  -0.00269  -0.00370  -0.07712  -0.08059   3.26589
    D1       -0.74310   0.00015   0.00330   0.01339   0.01676  -0.72634
    D2       -2.94709   0.00058   0.00313   0.01519   0.01828  -2.92881
    D3        1.35185   0.00035   0.00316   0.01497   0.01826   1.37012
    D4        2.43064   0.00007   0.00345   0.01184   0.01521   2.44585
    D5        0.22665   0.00050   0.00328   0.01364   0.01673   0.24338
    D6       -1.75760   0.00026   0.00331   0.01341   0.01672  -1.74088
    D7        0.01389   0.00028   0.00232   0.01133   0.01359   0.02748
    D8        3.12414   0.00036   0.00217   0.01273   0.01496   3.13911
    D9        0.12596   0.00074  -0.00316   0.00863   0.00585   0.13181
   D10       -2.98399   0.00067  -0.00302   0.00709   0.00431  -2.97968
   D11       -3.09890   0.00016   0.00044   0.00545   0.00610  -3.09280
   D12        1.12508   0.00027   0.00072   0.00793   0.00886   1.13393
   D13       -1.00809   0.00026   0.00051   0.00696   0.00768  -1.00040
   D14       -0.95484  -0.00004   0.00036   0.00086   0.00101  -0.95383
   D15       -3.01405   0.00006   0.00064   0.00334   0.00377  -3.01028
   D16        1.13597   0.00005   0.00043   0.00237   0.00259   1.13857
   D17        1.13588  -0.00019   0.00044  -0.00059  -0.00015   1.13573
   D18       -0.92333  -0.00008   0.00071   0.00189   0.00260  -0.92072
   D19       -3.05649  -0.00010   0.00051   0.00092   0.00143  -3.05506
   D20       -2.68851   0.00013  -0.00105   0.00823   0.00724  -2.68127
   D21        1.55509   0.00108  -0.00114   0.02825   0.02741   1.58250
   D22       -0.45581  -0.00090  -0.00165  -0.02027  -0.02193  -0.47774
   D23        1.38131  -0.00010  -0.00124   0.00720   0.00590   1.38721
   D24       -0.65828   0.00085  -0.00134   0.02723   0.02607  -0.63221
   D25       -2.66917  -0.00113  -0.00184  -0.02130  -0.02327  -2.69245
   D26       -0.73250   0.00024  -0.00114   0.01074   0.00948  -0.72302
   D27       -2.77209   0.00120  -0.00124   0.03076   0.02965  -2.74243
   D28        1.50020  -0.00078  -0.00174  -0.01776  -0.01969   1.48051
   D29        0.41918   0.00113   0.00030   0.02311   0.02347   0.44265
   D30       -2.50954  -0.00136  -0.00369  -0.04039  -0.04329  -2.55282
   D31        2.59408   0.00129  -0.00005   0.00161   0.00170   2.59577
   D32       -0.33464  -0.00120  -0.00404  -0.06190  -0.06506  -0.39970
   D33       -1.65614   0.00157   0.00017   0.01221   0.01209  -1.64404
   D34        1.69833  -0.00093  -0.00381  -0.05130  -0.05466   1.64367
   D35       -0.30626  -0.00139   0.00153  -0.02007  -0.01885  -0.32511
   D36        2.91281   0.00195  -0.00150   0.14717   0.14592   3.05872
   D37        1.65732   0.00028  -0.00017   0.05154   0.05132   1.70864
   D38       -0.43485  -0.00007  -0.00113   0.04194   0.04135  -0.39349
   D39       -2.50621   0.00030   0.00034   0.05331   0.05418  -2.45203
   D40        1.99668   0.00135  -0.00190   0.06590   0.06400   2.06068
   D41       -0.16685   0.00186  -0.00196   0.07453   0.07248  -0.09436
   D42       -2.18634   0.00162  -0.00168   0.06603   0.06424  -2.12210
   D43       -1.18974  -0.00225   0.00048  -0.11128  -0.11100  -1.30074
   D44        2.92992  -0.00175   0.00043  -0.10265  -0.10252   2.82740
   D45        0.91043  -0.00198   0.00070  -0.11114  -0.11077   0.79966
   D46       -0.70920  -0.00021   0.00040   0.00841   0.00881  -0.70039
   D47       -2.92605   0.00001   0.00063   0.01318   0.01382  -2.91224
   D48        1.37020   0.00022   0.00053   0.01263   0.01316   1.38336
   D49        2.47456  -0.00031   0.00037   0.00718   0.00755   2.48211
   D50        0.25771  -0.00010   0.00060   0.01195   0.01255   0.27026
   D51       -1.72923   0.00011   0.00050   0.01140   0.01190  -1.71733
   D52       -3.08080  -0.00004  -0.00014  -0.00178  -0.00192  -3.08272
   D53        0.01899   0.00000  -0.00011  -0.00080  -0.00091   0.01808
   D54       -1.07315   0.00064  -0.00015   0.00211   0.00196  -1.07119
   D55        3.11494   0.00059  -0.00005   0.00218   0.00214   3.11708
   D56        1.03175   0.00061  -0.00006   0.00201   0.00195   1.03370
   D57        1.10448  -0.00051  -0.00027  -0.00632  -0.00659   1.09789
   D58       -0.99061  -0.00056  -0.00017  -0.00625  -0.00642  -0.99703
   D59       -3.07380  -0.00054  -0.00018  -0.00642  -0.00660  -3.08040
   D60       -3.10386  -0.00004  -0.00029  -0.00199  -0.00228  -3.10614
   D61        1.08423  -0.00009  -0.00019  -0.00191  -0.00210   1.08213
   D62       -0.99896  -0.00006  -0.00020  -0.00209  -0.00229  -1.00124
   D63       -0.62058   0.00049  -0.00016   0.02337   0.02315  -0.59743
   D64        1.55855   0.00011  -0.00017   0.01959   0.01946   1.57800
   D65       -2.71936   0.00049  -0.00024   0.02491   0.02470  -2.69466
   D66       -2.84109   0.00019  -0.00016   0.02662   0.02640  -2.81469
   D67       -0.66196  -0.00019  -0.00017   0.02284   0.02270  -0.63926
   D68        1.34332   0.00019  -0.00024   0.02816   0.02795   1.37127
   D69        1.34114   0.00006  -0.00011   0.02280   0.02264   1.36378
   D70       -2.76292  -0.00032  -0.00012   0.01903   0.01894  -2.74398
   D71       -0.75764   0.00006  -0.00019   0.02435   0.02418  -0.73345
         Item               Value     Threshold  Converged?
 Maximum Force            0.005768     0.000450     NO 
 RMS     Force            0.001073     0.000300     NO 
 Maximum Displacement     0.241495     0.001800     NO 
 RMS     Displacement     0.043414     0.001200     NO 
 Predicted change in Energy=-2.168251D-03
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Fri Jul  2 14:00:40 2021, MaxMem=  4294967296 cpu:         9.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.323123   -0.688629   -0.687318
      2          6           0       -1.802583   -1.952595   -0.036409
      3          6           0       -2.883376   -2.860212    0.537733
      4          1           0       -2.408649   -3.706641    1.021502
      5          1           0       -3.529409   -3.263073   -0.236436
      6          1           0       -3.493882   -2.338879    1.268748
      7          7           0       -0.806338   -1.530826    0.958279
      8          1           0       -1.269328   -2.479859   -0.825422
      9          1           0       -0.143280   -2.278155    1.100303
     10          1           0       -1.256366   -1.384762    1.853445
     11          8           0       -3.383634   -0.724801   -1.440682
     12          1           0       -3.783521   -1.594837   -1.506758
     13          8           0       -1.741996    0.373646   -0.543195
     14         29           0        0.047298    0.262744    0.400778
     15         17           0        0.488751    2.458426    0.092578
     16          6           0        2.340081   -0.678262   -1.161637
     17          6           0        2.944645   -0.110385    0.104521
     18          6           0        4.226844   -0.808312    0.534841
     19          1           0        4.048205   -1.858978    0.747043
     20          1           0        4.612633   -0.333176    1.430459
     21          1           0        4.977766   -0.736122   -0.242505
     22          7           0        1.910483   -0.102916    1.153779
     23          1           0        3.159996    0.928649   -0.135450
     24          1           0        1.941596   -0.974245    1.665885
     25          1           0        2.132456    0.618133    1.825554
     26          8           0        3.228915   -0.985390   -2.074952
     27          1           0        2.789128   -1.291007   -2.875002
     28          8           0        1.146106   -0.796738   -1.334202
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.514019   0.000000
     3  C    2.555466   1.523654   0.000000
     4  H    3.469262   2.136158   1.084362   0.000000
     5  H    2.878573   2.176992   1.085816   1.742201   0.000000
     6  H    2.814284   2.170977   1.085766   1.763415   1.766629
     7  N    2.391218   1.469625   2.501642   2.702882   3.441387
     8  H    2.082802   1.088536   2.146628   2.492825   2.463392
     9  H    3.236340   2.037496   2.857166   2.679305   3.771314
    10  H    2.842191   2.047520   2.560314   2.722317   3.614192
    11  O    1.301363   2.445236   2.953703   3.988021   2.813233
    12  H    1.904063   2.492796   2.567368   3.569606   2.112180
    13  O    1.219389   2.381575   3.595690   4.420571   4.063825
    14  Cu   2.776322   2.919061   4.284910   4.708820   5.062634
    15  Cl   4.291717   4.972319   6.313265   6.875019   6.999244
    16  C    4.687277   4.477916   5.910437   6.040498   6.479827
    17  C    5.358242   5.094092   6.458718   6.513959   7.208957
    18  C    6.664088   6.163579   7.400373   7.257197   8.171914
    19  H    6.634827   5.903752   7.006646   6.721618   7.769102
    20  H    7.260581   6.777110   7.960716   7.800378   8.812246
    21  H    7.314582   6.891693   8.180348   8.061069   8.874546
    22  N    4.653614   4.315637   5.564465   5.626654   6.442959
    23  H    5.743235   5.739213   7.164564   7.337183   7.894864
    24  H    4.879239   4.227748   5.301881   5.177436   6.228118
    25  H    5.279616   5.055698   6.238264   6.322326   7.167446
    26  O    5.730508   5.514265   6.906604   6.983936   7.364980
    27  H    5.593204   5.438669   6.803416   6.930723   7.125657
    28  O    3.530680   3.422724   4.898856   5.162670   5.398921
                    6          7          8          9         10
     6  H    0.000000
     7  N    2.823514   0.000000
     8  H    3.058442   2.072827   0.000000
     9  H    3.355382   1.009117   2.239885   0.000000
    10  H    2.501737   1.012513   2.894086   1.613794   0.000000
    11  O    3.155696   3.612083   2.815859   4.401068   3.976442
    12  H    2.888066   3.865763   2.751118   4.529353   4.209704
    13  O    3.702706   2.599403   2.906124   3.505571   3.011930
    14  Cu   4.479036   2.063103   3.280082   2.642314   2.554223
    15  Cl   6.344989   4.282619   5.321675   4.883664   4.573421
    16  C    6.534489   3.888555   4.048039   3.720634   4.745976
    17  C    6.912035   4.100783   4.923085   3.902062   4.725596
    18  C    7.905116   5.102377   5.903582   4.645231   5.668915
    19  H    7.575325   4.870204   5.579811   4.227180   5.439437
    20  H    8.352519   5.569790   6.655426   5.148850   5.977449
    21  H    8.753373   5.960646   6.512035   5.514175   6.608945
    22  N    5.849778   3.075429   4.436022   2.992068   3.487348
    23  H    7.544707   4.793440   5.631420   4.766792   5.367665
    24  H    5.618216   2.891648   4.333995   2.523246   3.229653
    25  H    6.380410   3.742553   5.310119   3.754124   3.936557
    26  O    7.629434   5.077525   4.901933   4.808866   5.975746
    27  H    7.599008   5.261077   4.699491   5.037513   6.223586
    28  O    5.539227   3.099418   2.987654   3.127927   4.034692
                   11         12         13         14         15
    11  O    0.000000
    12  H    0.959811   0.000000
    13  O    2.169572   2.995197   0.000000
    14  Cu   4.017152   4.665241   2.026069   0.000000
    15  Cl   5.242060   6.102387   3.118774   2.260728   0.000000
    16  C    5.730702   6.201429   4.260555   2.929759   3.852180
    17  C    6.543108   7.075877   4.755883   2.936258   3.553920
    18  C    7.863144   8.303776   6.179501   4.316682   4.984026
    19  H    7.829733   8.153853   6.338434   4.541901   5.633651
    20  H    8.505122   8.984121   6.691503   4.717801   5.156488
    21  H    8.446820   8.893587   6.817419   5.071594   5.519844
    22  N    5.928376   6.459564   4.055544   2.042591   3.115757
    23  H    6.874345   7.514047   4.950132   3.227981   3.086708
    24  H    6.170174   6.574782   4.501743   2.592103   4.045897
    25  H    6.549734   7.141451   4.547761   2.550328   3.015237
    26  O    6.648007   7.061765   5.376171   4.220162   4.905767
    27  H    6.362456   6.720426   5.360921   4.545603   5.306271
    28  O    4.531562   4.996795   3.215062   2.310852   3.614403
                   16         17         18         19         20
    16  C    0.000000
    17  C    1.513650   0.000000
    18  C    2.540635   1.521943   0.000000
    19  H    2.820432   2.165238   1.086665   0.000000
    20  H    3.464467   2.142412   1.084766   1.764570   0.000000
    21  H    2.793839   2.155355   1.083219   1.761845   1.759118
    22  N    2.424197   1.473258   2.499239   2.796255   2.726020
    23  H    2.075448   1.087913   2.145807   3.055908   2.480811
    24  H    2.870762   2.047002   2.555221   2.462687   2.756961
    25  H    3.262983   2.037730   2.843791   3.312002   2.685585
    26  O    1.310915   2.365702   2.799685   3.065624   3.824652
    27  H    1.874225   3.208677   3.731896   3.876477   4.772798
    28  O    1.212184   2.403278   3.603387   3.725870   4.458143
                   21         22         23         24         25
    21  H    0.000000
    22  N    3.429109   0.000000
    23  H    2.467227   2.070632   0.000000
    24  H    3.594021   1.011155   2.889690   0.000000
    25  H    3.769173   1.010180   2.235574   1.611704   0.000000
    26  O    2.545285   3.597461   2.725796   3.956157   4.357459
    27  H    3.468151   4.291230   3.545358   4.630152   5.115785
    28  O    3.984607   2.693642   2.910278   3.108831   3.599833
                   26         27         28
    26  O    0.000000
    27  H    0.962753   0.000000
    28  O    2.218647   2.306055   0.000000
 Stoichiometry    C6H14ClCuN2O4(1+,2)
 Framework group  C1[X(C6H14ClCuN2O4)]
 Deg. of freedom    78
 Full point group                 C1      NOp   1
 RotChk:  IX=0 Diff= 3.20D-02
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        2.591416    0.104897    0.586170
      2          6           0        2.352275   -1.155610   -0.217689
      3          6           0        3.600001   -1.734738   -0.872907
      4          1           0        3.316392   -2.600374   -1.461193
      5          1           0        4.322861   -2.077482   -0.138745
      6          1           0        4.078593   -1.011520   -1.526201
      7          7           0        1.281977   -0.843951   -1.175358
      8          1           0        1.950762   -1.874782    0.493991
      9          1           0        0.795284   -1.694460   -1.416360
     10          1           0        1.683967   -0.499690   -2.038533
     11          8           0        3.639520    0.209360    1.350443
     12          1           0        4.218485   -0.555650    1.322226
     13          8           0        1.793430    1.026421    0.555831
     14         29           0        0.064362    0.644880   -0.428906
     15         17           0       -0.839388    2.641746    0.124854
     16          6           0       -1.960548   -0.945788    0.968591
     17          6           0       -2.681788   -0.376051   -0.234052
     18          6           0       -3.785514   -1.278025   -0.767481
     19          1           0       -3.385306   -2.232935   -1.097360
     20          1           0       -4.270705   -0.794807   -1.608794
     21          1           0       -4.529229   -1.461638   -0.001623
     22          7           0       -1.680526   -0.022082   -1.255164
     23          1           0       -3.115144    0.556395    0.121337
     24          1           0       -1.525823   -0.812929   -1.865953
     25          1           0       -2.057501    0.708370   -1.842355
     26          8           0       -2.756013   -1.542863    1.822544
     27          1           0       -2.255374   -1.838837    2.589782
     28          8           0       -0.768108   -0.823760    1.149106
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.7368239      0.3467910      0.2983166
 Leave Link  202 at Fri Jul  2 14:00:40 2021, MaxMem=  4294967296 cpu:         0.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l301.exe)
 Standard basis: 6-31++G(d,p) (6D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   387 symmetry adapted cartesian basis functions of A   symmetry.
 There are   384 symmetry adapted basis functions of A   symmetry.
   384 basis functions,   669 primitive gaussians,   387 cartesian basis functions
    71 alpha electrons       70 beta electrons
       nuclear repulsion energy      1572.6373077745 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   28 NActive=   28 NUniq=   28 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   28.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      28
 GePol: Total number of spheres                      =      28
 GePol: Number of exposed spheres                    =      28 (100.00%)
 GePol: Number of points                             =    2138
 GePol: Average weight of points                     =       0.14
 GePol: Minimum weight of points                     =   0.77D-11
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     134
 GePol: Fraction of low-weight points (<1% of avg)   =       6.27%
 GePol: Cavity surface area                          =    291.264 Ang**2
 GePol: Cavity volume                                =    304.246 Ang**3
 Leave Link  301 at Fri Jul  2 14:00:40 2021, MaxMem=  4294967296 cpu:         0.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   384 RedAO= T EigKep=  1.75D-06  NBF=   384
 NBsUse=   383 1.00D-06 EigRej=  8.27D-07 NBFU=   383
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   383   383   383   383   383 MxSgAt=    28 MxSgA2=    28.
 Leave Link  302 at Fri Jul  2 14:00:41 2021, MaxMem=  4294967296 cpu:        13.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Fri Jul  2 14:00:41 2021, MaxMem=  4294967296 cpu:         1.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l401.exe)
 Initial guess from the checkpoint file:  "/gpfs/scratch/acf6/Gau-24394.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999961   -0.004617    0.001583    0.007306 Ang=  -1.01 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7531 S= 0.5015
 Generating alternative initial guess.
 ExpMin= 1.22D-02 ExpMax= 7.68D+04 ExpMxC= 1.15D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Harris En= -2748.05740177736    
 Leave Link  401 at Fri Jul  2 14:00:44 2021, MaxMem=  4294967296 cpu:        46.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=      476945 IEndB=      476945 NGot=  4294967296 MDV=  4294657148
 LenX=  4294657148 LenY=  4294506938
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 880000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    13713132.
 Iteration    1 A*A^-1 deviation from unit magnitude is 5.66D-15 for   2130.
 Iteration    1 A*A^-1 deviation from orthogonality  is 3.05D-15 for   1766    323.
 Iteration    1 A^-1*A deviation from unit magnitude is 5.88D-15 for   2130.
 Iteration    1 A^-1*A deviation from orthogonality  is 3.35D-11 for   1816   1766.
 E= -2747.58169412815    
 DIIS: error= 2.08D-02 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2747.58169412815     IErMin= 1 ErrMin= 2.08D-02
 ErrMax= 2.08D-02  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.93D-01 BMatP= 2.93D-01
 IDIUse=3 WtCom= 7.92D-01 WtEn= 2.08D-01
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Recover alternate guess density for next cycle.
 RMSDP=7.08D-02 MaxDP=8.38D+00              OVMax= 0.00D+00

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  6.92D-02    CP:  8.90D-01
 E= -2745.09594261650     Delta-E=        2.485751511652 Rises=F Damp=F
 Switch densities from cycles 1 and 2 for lowest energy.
 DIIS: error= 6.39D-02 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 1 EnMin= -2747.58169412815     IErMin= 1 ErrMin= 2.08D-02
 ErrMax= 6.39D-02  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.97D+01 BMatP= 2.93D-01
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.985D+00 0.154D-01
 Coeff:      0.985D+00 0.154D-01
 Gap=    -0.024 Goal=   None    Shift=    0.000
 Gap=     0.438 Goal=   None    Shift=    0.000
 RMSDP=1.31D-01 MaxDP=2.14D+01 DE= 2.49D+00 OVMax= 5.69D-01

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  7.63D-03    CP:  9.48D-01  5.29D-02
 E= -2747.58887896386     Delta-E=       -2.492936347361 Rises=F Damp=F
 DIIS: error= 2.57D-03 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2747.58887896386     IErMin= 3 ErrMin= 2.57D-03
 ErrMax= 2.57D-03  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.91D-02 BMatP= 2.93D-01
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.121D-01 0.251D-01 0.963D+00
 Coeff:      0.121D-01 0.251D-01 0.963D+00
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=7.02D-03 MaxDP=7.56D-01 DE=-2.49D+00 OVMax= 8.64D-03

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  2.28D-03    CP:  9.04D-01  9.07D-02  9.34D-01
 E= -2747.59088128442     Delta-E=       -0.002002320558 Rises=F Damp=F
 DIIS: error= 4.27D-04 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2747.59088128442     IErMin= 4 ErrMin= 4.27D-04
 ErrMax= 4.27D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.10D-03 BMatP= 1.91D-02
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.175D-02 0.553D-02 0.234D+00 0.762D+00
 Coeff:     -0.175D-02 0.553D-02 0.234D+00 0.762D+00
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=5.04D-04 MaxDP=5.62D-02 DE=-2.00D-03 OVMax= 5.01D-03

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  4.23D-04    CP:  9.02D-01  8.96D-02  9.21D-01  1.02D+00
 E= -2747.59103078634     Delta-E=       -0.000149501922 Rises=F Damp=F
 DIIS: error= 3.02D-04 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2747.59103078634     IErMin= 5 ErrMin= 3.02D-04
 ErrMax= 3.02D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 4.66D-04 BMatP= 1.10D-03
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.980D-03 0.505D-04 0.283D-01 0.389D+00 0.584D+00
 Coeff:     -0.980D-03 0.505D-04 0.283D-01 0.389D+00 0.584D+00
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=2.05D-04 MaxDP=2.27D-02 DE=-1.50D-04 OVMax= 2.66D-03

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  1.35D-04    CP:  9.02D-01  9.05D-02  9.11D-01  1.06D+00  1.04D+00
 E= -2747.59111948773     Delta-E=       -0.000088701389 Rises=F Damp=F
 DIIS: error= 7.58D-05 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2747.59111948773     IErMin= 6 ErrMin= 7.58D-05
 ErrMax= 7.58D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 4.08D-05 BMatP= 4.66D-04
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.507D-03-0.344D-03 0.141D-01 0.648D-01 0.193D+00 0.728D+00
 Coeff:     -0.507D-03-0.344D-03 0.141D-01 0.648D-01 0.193D+00 0.728D+00
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=2.68D-04 MaxDP=3.19D-02 DE=-8.87D-05 OVMax= 1.06D-03

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  5.61D-05    CP:  9.03D-01  8.95D-02  9.17D-01  1.03D+00  9.95D-01
                    CP:  1.04D+00
 E= -2747.59113243990     Delta-E=       -0.000012952174 Rises=F Damp=F
 DIIS: error= 5.69D-05 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2747.59113243990     IErMin= 7 ErrMin= 5.69D-05
 ErrMax= 5.69D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 9.58D-06 BMatP= 4.08D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.110D-03-0.104D-03 0.932D-02-0.592D-01-0.717D-01 0.177D+00
 Coeff-Com:  0.945D+00
 Coeff:     -0.110D-03-0.104D-03 0.932D-02-0.592D-01-0.717D-01 0.177D+00
 Coeff:      0.945D+00
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=1.70D-04 MaxDP=2.00D-02 DE=-1.30D-05 OVMax= 1.30D-03

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  2.54D-05    CP:  9.04D-01  8.89D-02  9.21D-01  1.00D+00  9.72D-01
                    CP:  1.16D+00  1.57D+00
 E= -2747.59114012352     Delta-E=       -0.000007683620 Rises=F Damp=F
 DIIS: error= 5.30D-05 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2747.59114012352     IErMin= 8 ErrMin= 5.30D-05
 ErrMax= 5.30D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.99D-06 BMatP= 9.58D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.449D-04 0.348D-05-0.160D-02-0.178D-01-0.405D-01-0.107D+00
 Coeff-Com:  0.162D+00 0.100D+01
 Coeff:      0.449D-04 0.348D-05-0.160D-02-0.178D-01-0.405D-01-0.107D+00
 Coeff:      0.162D+00 0.100D+01
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=4.09D-05 MaxDP=4.99D-03 DE=-7.68D-06 OVMax= 1.25D-03

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  1.82D-05    CP:  9.04D-01  8.89D-02  9.21D-01  9.99D-01  9.81D-01
                    CP:  1.24D+00  1.81D+00  1.89D+00
 E= -2747.59114547180     Delta-E=       -0.000005348279 Rises=F Damp=F
 DIIS: error= 4.64D-05 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2747.59114547180     IErMin= 9 ErrMin= 4.64D-05
 ErrMax= 4.64D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.14D-06 BMatP= 2.99D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.566D-04 0.517D-04-0.297D-02 0.168D-01 0.171D-01-0.962D-01
 Coeff-Com: -0.340D+00 0.263D+00 0.114D+01
 Coeff:      0.566D-04 0.517D-04-0.297D-02 0.168D-01 0.171D-01-0.962D-01
 Coeff:     -0.340D+00 0.263D+00 0.114D+01
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.305 Goal=   None    Shift=    0.000
 RMSDP=7.04D-05 MaxDP=9.09D-03 DE=-5.35D-06 OVMax= 1.51D-03

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  9.56D-06    CP:  9.04D-01  8.90D-02  9.22D-01  9.96D-01  9.81D-01
                    CP:  1.29D+00  2.00D+00  3.00D+00  2.17D+00
 E= -2747.59115086400     Delta-E=       -0.000005392199 Rises=F Damp=F
 DIIS: error= 3.91D-05 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2747.59115086400     IErMin=10 ErrMin= 3.91D-05
 ErrMax= 3.91D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.39D-06 BMatP= 2.14D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.313D-04-0.135D-05 0.327D-02 0.122D-01 0.381D-01 0.136D+00
 Coeff-Com: -0.160D+00-0.129D+01-0.600D-01 0.232D+01
 Coeff:     -0.313D-04-0.135D-05 0.327D-02 0.122D-01 0.381D-01 0.136D+00
 Coeff:     -0.160D+00-0.129D+01-0.600D-01 0.232D+01
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.305 Goal=   None    Shift=    0.000
 RMSDP=1.66D-04 MaxDP=2.14D-02 DE=-5.39D-06 OVMax= 3.75D-03

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  7.78D-05    CP:  9.03D-01  8.93D-02  9.24D-01  9.92D-01  9.83D-01
                    CP:  1.38D+00  2.34D+00  3.00D+00  3.00D+00  2.85D+00
 E= -2747.59115958967     Delta-E=       -0.000008725670 Rises=F Damp=F
 DIIS: error= 2.05D-05 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2747.59115958967     IErMin=11 ErrMin= 2.05D-05
 ErrMax= 2.05D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 5.75D-07 BMatP= 1.39D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.401D-04-0.227D-04 0.943D-03-0.225D-02 0.806D-02 0.106D+00
 Coeff-Com:  0.122D+00-0.631D+00-0.574D+00 0.853D+00 0.112D+01
 Coeff:     -0.401D-04-0.227D-04 0.943D-03-0.225D-02 0.806D-02 0.106D+00
 Coeff:      0.122D+00-0.631D+00-0.574D+00 0.853D+00 0.112D+01
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.305 Goal=   None    Shift=    0.000
 RMSDP=1.07D-04 MaxDP=1.16D-02 DE=-8.73D-06 OVMax= 2.20D-03

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  1.95D-05    CP:  9.02D-01  8.95D-02  9.24D-01  9.96D-01  9.86D-01
                    CP:  1.43D+00  2.44D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.52D+00
 E= -2747.59116202679     Delta-E=       -0.000002437117 Rises=F Damp=F
 DIIS: error= 1.06D-05 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2747.59116202679     IErMin=12 ErrMin= 1.06D-05
 ErrMax= 1.06D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.60D-07 BMatP= 5.75D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.556D-05-0.596D-05-0.237D-02-0.534D-02-0.116D-01-0.511D-02
 Coeff-Com:  0.149D+00 0.258D+00-0.272D+00-0.623D+00 0.575D+00 0.938D+00
 Coeff:     -0.556D-05-0.596D-05-0.237D-02-0.534D-02-0.116D-01-0.511D-02
 Coeff:      0.149D+00 0.258D+00-0.272D+00-0.623D+00 0.575D+00 0.938D+00
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=7.24D-05 MaxDP=1.00D-02 DE=-2.44D-06 OVMax= 1.09D-03

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  6.82D-06    CP:  9.02D-01  8.97D-02  9.23D-01  1.00D+00  9.88D-01
                    CP:  1.44D+00  2.42D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.70D+00  1.76D+00
 E= -2747.59116253641     Delta-E=       -0.000000509622 Rises=F Damp=F
 DIIS: error= 6.56D-06 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2747.59116253641     IErMin=13 ErrMin= 6.56D-06
 ErrMax= 6.56D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 4.80D-08 BMatP= 2.60D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.817D-05 0.253D-05-0.155D-02-0.131D-02-0.510D-02-0.209D-01
 Coeff-Com:  0.338D-01 0.206D+00 0.176D-01-0.381D+00-0.435D-01 0.335D+00
 Coeff-Com:  0.861D+00
 Coeff:      0.817D-05 0.253D-05-0.155D-02-0.131D-02-0.510D-02-0.209D-01
 Coeff:      0.338D-01 0.206D+00 0.176D-01-0.381D+00-0.435D-01 0.335D+00
 Coeff:      0.861D+00
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=2.55D-05 MaxDP=3.68D-03 DE=-5.10D-07 OVMax= 2.77D-04

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  2.70D-06    CP:  9.01D-01  8.98D-02  9.22D-01  1.01D+00  9.87D-01
                    CP:  1.43D+00  2.41D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.73D+00  2.01D+00  1.73D+00
 E= -2747.59116259562     Delta-E=       -0.000000059214 Rises=F Damp=F
 DIIS: error= 4.33D-06 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -2747.59116259562     IErMin=14 ErrMin= 4.33D-06
 ErrMax= 4.33D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.12D-08 BMatP= 4.80D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.405D-05 0.757D-06 0.277D-04 0.659D-03 0.150D-02-0.232D-02
 Coeff-Com: -0.224D-01-0.186D-01 0.558D-01 0.608D-01-0.125D+00-0.118D+00
 Coeff-Com:  0.158D+00 0.101D+01
 Coeff:      0.405D-05 0.757D-06 0.277D-04 0.659D-03 0.150D-02-0.232D-02
 Coeff:     -0.224D-01-0.186D-01 0.558D-01 0.608D-01-0.125D+00-0.118D+00
 Coeff:      0.158D+00 0.101D+01
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=9.62D-06 MaxDP=1.52D-03 DE=-5.92D-08 OVMax= 9.06D-05

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  9.58D-07    CP:  9.01D-01  8.98D-02  9.22D-01  1.01D+00  9.86D-01
                    CP:  1.42D+00  2.40D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.72D+00  2.10D+00  2.11D+00  1.52D+00
 E= -2747.59116261465     Delta-E=       -0.000000019029 Rises=F Damp=F
 DIIS: error= 3.48D-06 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -2747.59116261465     IErMin=15 ErrMin= 3.48D-06
 ErrMax= 3.48D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 6.24D-09 BMatP= 1.12D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.267D-05-0.413D-06 0.643D-03 0.248D-03 0.135D-02 0.663D-02
 Coeff-Com: -0.116D-01-0.678D-01-0.673D-02 0.128D+00 0.161D-01-0.114D+00
 Coeff-Com: -0.304D+00 0.155D-01 0.133D+01
 Coeff:     -0.267D-05-0.413D-06 0.643D-03 0.248D-03 0.135D-02 0.663D-02
 Coeff:     -0.116D-01-0.678D-01-0.673D-02 0.128D+00 0.161D-01-0.114D+00
 Coeff:     -0.304D+00 0.155D-01 0.133D+01
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=3.00D-06 MaxDP=5.63D-04 DE=-1.90D-08 OVMax= 8.15D-05

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  7.94D-07    CP:  9.01D-01  8.98D-02  9.22D-01  1.01D+00  9.86D-01
                    CP:  1.42D+00  2.40D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.72D+00  2.15D+00  2.29D+00  1.75D+00  1.75D+00
 E= -2747.59116263113     Delta-E=       -0.000000016475 Rises=F Damp=F
 DIIS: error= 2.69D-06 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -2747.59116263113     IErMin=16 ErrMin= 2.69D-06
 ErrMax= 2.69D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 3.74D-09 BMatP= 6.24D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.223D-05-0.850D-06-0.492D-04-0.244D-03-0.924D-03-0.542D-03
 Coeff-Com:  0.110D-01 0.248D-01-0.245D-01-0.567D-01 0.615D-01 0.767D-01
 Coeff-Com: -0.284D-01-0.549D+00-0.238D+00 0.172D+01
 Coeff:     -0.223D-05-0.850D-06-0.492D-04-0.244D-03-0.924D-03-0.542D-03
 Coeff:      0.110D-01 0.248D-01-0.245D-01-0.567D-01 0.615D-01 0.767D-01
 Coeff:     -0.284D-01-0.549D+00-0.238D+00 0.172D+01
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=3.76D-06 MaxDP=4.29D-04 DE=-1.65D-08 OVMax= 9.92D-05

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  9.44D-07    CP:  9.01D-01  8.98D-02  9.22D-01  1.01D+00  9.86D-01
                    CP:  1.42D+00  2.40D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.73D+00  2.17D+00  2.25D+00  1.80D+00  2.36D+00
                    CP:  2.31D+00
 E= -2747.59116264604     Delta-E=       -0.000000014917 Rises=F Damp=F
 DIIS: error= 1.79D-06 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -2747.59116264604     IErMin=17 ErrMin= 1.79D-06
 ErrMax= 1.79D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.01D-09 BMatP= 3.74D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.344D-06-0.255D-06-0.572D-03-0.299D-03-0.155D-02-0.618D-02
 Coeff-Com:  0.152D-01 0.731D-01-0.554D-02-0.141D+00 0.156D-01 0.134D+00
 Coeff-Com:  0.240D+00-0.308D+00-0.126D+01 0.924D+00 0.132D+01
 Coeff:      0.344D-06-0.255D-06-0.572D-03-0.299D-03-0.155D-02-0.618D-02
 Coeff:      0.152D-01 0.731D-01-0.554D-02-0.141D+00 0.156D-01 0.134D+00
 Coeff:      0.240D+00-0.308D+00-0.126D+01 0.924D+00 0.132D+01
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=4.13D-06 MaxDP=5.10D-04 DE=-1.49D-08 OVMax= 1.17D-04

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  8.94D-07    CP:  9.01D-01  8.98D-02  9.22D-01  1.01D+00  9.87D-01
                    CP:  1.42D+00  2.39D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.76D+00  2.17D+00  2.13D+00  1.73D+00  2.78D+00
                    CP:  3.00D+00  2.29D+00
 E= -2747.59116265577     Delta-E=       -0.000000009730 Rises=F Damp=F
 DIIS: error= 7.55D-07 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=18 EnMin= -2747.59116265577     IErMin=18 ErrMin= 7.55D-07
 ErrMax= 7.55D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 4.81D-10 BMatP= 2.01D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.777D-06 0.393D-06-0.890D-04 0.538D-04 0.225D-03-0.504D-03
 Coeff-Com: -0.172D-02 0.317D-03 0.767D-02 0.124D-02-0.193D-01-0.576D-02
 Coeff-Com:  0.397D-01 0.154D+00-0.764D-01-0.530D+00 0.203D+00 0.123D+01
 Coeff:      0.777D-06 0.393D-06-0.890D-04 0.538D-04 0.225D-03-0.504D-03
 Coeff:     -0.172D-02 0.317D-03 0.767D-02 0.124D-02-0.193D-01-0.576D-02
 Coeff:      0.397D-01 0.154D+00-0.764D-01-0.530D+00 0.203D+00 0.123D+01
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=1.78D-06 MaxDP=2.55D-04 DE=-9.73D-09 OVMax= 5.64D-05

 Cycle  19  Pass 1  IDiag  1:
 RMSU=  2.78D-07    CP:  9.01D-01  8.98D-02  9.22D-01  1.01D+00  9.87D-01
                    CP:  1.42D+00  2.39D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.77D+00  2.17D+00  2.03D+00  1.63D+00  2.89D+00
                    CP:  3.00D+00  2.89D+00  1.79D+00
 E= -2747.59116265764     Delta-E=       -0.000000001871 Rises=F Damp=F
 DIIS: error= 2.63D-07 at cycle  19 NSaved=  19.
 NSaved=19 IEnMin=19 EnMin= -2747.59116265764     IErMin=19 ErrMin= 2.63D-07
 ErrMax= 2.63D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.14D-10 BMatP= 4.81D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.183D-06-0.902D-07 0.121D-03 0.520D-04 0.377D-03 0.160D-02
 Coeff-Com: -0.361D-02-0.186D-01 0.114D-02 0.356D-01-0.411D-02-0.323D-01
 Coeff-Com: -0.576D-01 0.825D-01 0.314D+00-0.271D+00-0.320D+00 0.942D-01
 Coeff-Com:  0.118D+01
 Coeff:      0.183D-06-0.902D-07 0.121D-03 0.520D-04 0.377D-03 0.160D-02
 Coeff:     -0.361D-02-0.186D-01 0.114D-02 0.356D-01-0.411D-02-0.323D-01
 Coeff:     -0.576D-01 0.825D-01 0.314D+00-0.271D+00-0.320D+00 0.942D-01
 Coeff:      0.118D+01
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=7.78D-07 MaxDP=1.16D-04 DE=-1.87D-09 OVMax= 1.82D-05

 Cycle  20  Pass 1  IDiag  1:
 RMSU=  1.60D-07    CP:  9.01D-01  8.98D-02  9.22D-01  1.01D+00  9.87D-01
                    CP:  1.42D+00  2.39D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.77D+00  2.17D+00  2.01D+00  1.62D+00  2.92D+00
                    CP:  3.00D+00  3.00D+00  1.96D+00  1.40D+00
 E= -2747.59116265804     Delta-E=       -0.000000000392 Rises=F Damp=F
 DIIS: error= 1.23D-07 at cycle  20 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.59116265804     IErMin=20 ErrMin= 1.23D-07
 ErrMax= 1.23D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 3.77D-11 BMatP= 1.14D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.166D-06-0.602D-07 0.641D-04-0.222D-05 0.262D-04 0.601D-03
 Coeff-Com: -0.430D-03-0.531D-02-0.191D-02 0.976D-02 0.406D-02-0.789D-02
 Coeff-Com: -0.276D-01-0.201D-01 0.107D+00 0.751D-01-0.146D+00-0.314D+00
 Coeff-Com:  0.332D+00 0.994D+00
 Coeff:     -0.166D-06-0.602D-07 0.641D-04-0.222D-05 0.262D-04 0.601D-03
 Coeff:     -0.430D-03-0.531D-02-0.191D-02 0.976D-02 0.406D-02-0.789D-02
 Coeff:     -0.276D-01-0.201D-01 0.107D+00 0.751D-01-0.146D+00-0.314D+00
 Coeff:      0.332D+00 0.994D+00
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=2.35D-07 MaxDP=3.06D-05 DE=-3.92D-10 OVMax= 7.75D-06

 Cycle  21  Pass 1  IDiag  1:
 Restarting incremental Fock formation.
 E= -2747.59116265808     Delta-E=       -0.000000000046 Rises=F Damp=F
 DIIS: error= 8.35D-08 at cycle  21 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.59116265808     IErMin=20 ErrMin= 8.35D-08
 ErrMax= 8.35D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.25D-11 BMatP= 3.77D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.903D-07-0.199D-04-0.132D-04-0.102D-03-0.332D-03 0.952D-03
 Coeff-Com:  0.416D-02-0.789D-03-0.793D-02 0.201D-02 0.744D-02 0.103D-01
 Coeff-Com: -0.279D-01-0.673D-01 0.997D-01 0.570D-01-0.106D+00-0.262D+00
 Coeff-Com:  0.241D+00 0.105D+01
 Coeff:     -0.903D-07-0.199D-04-0.132D-04-0.102D-03-0.332D-03 0.952D-03
 Coeff:      0.416D-02-0.789D-03-0.793D-02 0.201D-02 0.744D-02 0.103D-01
 Coeff:     -0.279D-01-0.673D-01 0.997D-01 0.570D-01-0.106D+00-0.262D+00
 Coeff:      0.241D+00 0.105D+01
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=1.66D-07 MaxDP=1.81D-05 DE=-4.64D-11 OVMax= 3.87D-06

 Cycle  22  Pass 1  IDiag  1:
 RMSU=  1.64D-07    CP:  1.00D+00
 E= -2747.59116265813     Delta-E=       -0.000000000045 Rises=F Damp=F
 DIIS: error= 6.58D-08 at cycle  22 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.59116265813     IErMin=20 ErrMin= 6.58D-08
 ErrMax= 6.58D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 5.35D-12 BMatP= 1.25D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.224D-04 0.319D-06-0.134D-04-0.191D-03 0.286D-03 0.199D-02
 Coeff-Com:  0.311D-03-0.381D-02-0.735D-03 0.352D-02 0.908D-02 0.312D-03
 Coeff-Com: -0.412D-01-0.324D-02 0.513D-01 0.688D-01-0.142D+00-0.238D+00
 Coeff-Com:  0.201D+00 0.109D+01
 Coeff:     -0.224D-04 0.319D-06-0.134D-04-0.191D-03 0.286D-03 0.199D-02
 Coeff:      0.311D-03-0.381D-02-0.735D-03 0.352D-02 0.908D-02 0.312D-03
 Coeff:     -0.412D-01-0.324D-02 0.513D-01 0.688D-01-0.142D+00-0.238D+00
 Coeff:      0.201D+00 0.109D+01
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=9.29D-08 MaxDP=1.13D-05 DE=-4.46D-11 OVMax= 2.63D-06

 Cycle  23  Pass 1  IDiag  1:
 RMSU=  2.56D-08    CP:  1.00D+00  1.52D+00
 E= -2747.59116265813     Delta-E=       -0.000000000005 Rises=F Damp=F
 DIIS: error= 5.55D-08 at cycle  23 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.59116265813     IErMin=20 ErrMin= 5.55D-08
 ErrMax= 5.55D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.91D-12 BMatP= 5.35D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.207D-06 0.225D-04 0.561D-04-0.230D-03-0.826D-03 0.326D-03
 Coeff-Com:  0.158D-02-0.764D-03-0.147D-02-0.127D-02 0.925D-02 0.160D-01
 Coeff-Com: -0.370D-01-0.114D-01 0.493D-01 0.887D-01-0.116D+00-0.437D+00
 Coeff-Com:  0.354D-01 0.141D+01
 Coeff:      0.207D-06 0.225D-04 0.561D-04-0.230D-03-0.826D-03 0.326D-03
 Coeff:      0.158D-02-0.764D-03-0.147D-02-0.127D-02 0.925D-02 0.160D-01
 Coeff:     -0.370D-01-0.114D-01 0.493D-01 0.887D-01-0.116D+00-0.437D+00
 Coeff:      0.354D-01 0.141D+01
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=7.62D-08 MaxDP=1.08D-05 DE=-5.46D-12 OVMax= 2.64D-06

 Cycle  24  Pass 1  IDiag  1:
 RMSU=  2.29D-08    CP:  1.00D+00  1.81D+00  1.80D+00
 E= -2747.59116265802     Delta-E=        0.000000000109 Rises=F Damp=F
 DIIS: error= 4.31D-08 at cycle  24 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2747.59116265813     IErMin=20 ErrMin= 4.31D-08
 ErrMax= 4.31D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.65D-12 BMatP= 2.91D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.281D-04-0.937D-04 0.130D-03 0.932D-03-0.161D-03-0.163D-02
 Coeff-Com:  0.704D-03 0.124D-02 0.886D-03-0.826D-02-0.771D-02 0.313D-01
 Coeff-Com: -0.120D-02-0.589D-01-0.157D-01 0.182D+00 0.182D+00-0.551D+00
 Coeff-Com: -0.880D+00 0.212D+01
 Coeff:     -0.281D-04-0.937D-04 0.130D-03 0.932D-03-0.161D-03-0.163D-02
 Coeff:      0.704D-03 0.124D-02 0.886D-03-0.826D-02-0.771D-02 0.313D-01
 Coeff:     -0.120D-02-0.589D-01-0.157D-01 0.182D+00 0.182D+00-0.551D+00
 Coeff:     -0.880D+00 0.212D+01
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=1.74D-07 MaxDP=2.21D-05 DE= 1.09D-10 OVMax= 3.21D-06

 Cycle  25  Pass 1  IDiag  1:
 RMSU=  4.36D-08    CP:  1.00D+00  1.88D+00  2.56D+00  2.88D+00
 E= -2747.59116265804     Delta-E=       -0.000000000014 Rises=F Damp=F
 DIIS: error= 2.55D-08 at cycle  25 NSaved=  20.
 NSaved=20 IEnMin=18 EnMin= -2747.59116265813     IErMin=20 ErrMin= 2.55D-08
 ErrMax= 2.55D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 7.51D-13 BMatP= 1.65D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.856D-05 0.119D-03 0.203D-03-0.191D-03-0.463D-03 0.298D-03
 Coeff-Com:  0.552D-03 0.249D-03-0.411D-02-0.778D-02 0.178D-01 0.701D-02
 Coeff-Com: -0.230D-01-0.573D-01 0.589D-01 0.279D+00 0.233D-01-0.983D+00
 Coeff-Com: -0.631D-01 0.175D+01
 Coeff:      0.856D-05 0.119D-03 0.203D-03-0.191D-03-0.463D-03 0.298D-03
 Coeff:      0.552D-03 0.249D-03-0.411D-02-0.778D-02 0.178D-01 0.701D-02
 Coeff:     -0.230D-01-0.573D-01 0.589D-01 0.279D+00 0.233D-01-0.983D+00
 Coeff:     -0.631D-01 0.175D+01
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=6.61D-08 MaxDP=9.18D-06 DE=-1.36D-11 OVMax= 3.27D-06

 Cycle  26  Pass 1  IDiag  1:
 RMSU=  4.31D-08    CP:  1.00D+00  1.92D+00  3.00D+00  3.00D+00  1.36D+00
 E= -2747.59116265808     Delta-E=       -0.000000000039 Rises=F Damp=F
 DIIS: error= 9.14D-09 at cycle  26 NSaved=  20.
 NSaved=20 IEnMin=17 EnMin= -2747.59116265813     IErMin=20 ErrMin= 9.14D-09
 ErrMax= 9.14D-09  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.71D-13 BMatP= 7.51D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.541D-04 0.793D-04-0.950D-04-0.180D-03 0.160D-03 0.253D-03
 Coeff-Com: -0.153D-03-0.199D-02-0.209D-02 0.672D-02 0.218D-02-0.724D-02
 Coeff-Com: -0.184D-01 0.466D-02 0.736D-01 0.941D-01-0.150D+00-0.467D+00
 Coeff-Com:  0.420D+00 0.105D+01
 Coeff:      0.541D-04 0.793D-04-0.950D-04-0.180D-03 0.160D-03 0.253D-03
 Coeff:     -0.153D-03-0.199D-02-0.209D-02 0.672D-02 0.218D-02-0.724D-02
 Coeff:     -0.184D-01 0.466D-02 0.736D-01 0.941D-01-0.150D+00-0.467D+00
 Coeff:      0.420D+00 0.105D+01
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=4.13D-08 MaxDP=4.96D-06 DE=-3.91D-11 OVMax= 1.30D-06

 Cycle  27  Pass 1  IDiag  1:
 RMSU=  7.63D-09    CP:  1.00D+00  1.98D+00  3.00D+00  3.00D+00  1.59D+00
                    CP:  1.40D+00
 E= -2747.59116265808     Delta-E=       -0.000000000005 Rises=F Damp=F
 DIIS: error= 2.81D-09 at cycle  27 NSaved=  20.
 NSaved=20 IEnMin=16 EnMin= -2747.59116265813     IErMin=20 ErrMin= 2.81D-09
 ErrMax= 2.81D-09  0.00D+00 EMaxC= 1.00D+00 BMatC= 4.37D-14 BMatP= 1.71D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.488D-04 0.124D-04 0.859D-04-0.812D-04-0.308D-04 0.101D-03
 Coeff-Com:  0.105D-02 0.698D-03-0.463D-02 0.200D-03 0.874D-02 0.705D-02
 Coeff-Com: -0.257D-01-0.527D-01 0.538D-01 0.227D+00-0.196D+00-0.305D+00
 Coeff-Com:  0.343D+00 0.942D+00
 Coeff:     -0.488D-04 0.124D-04 0.859D-04-0.812D-04-0.308D-04 0.101D-03
 Coeff:      0.105D-02 0.698D-03-0.463D-02 0.200D-03 0.874D-02 0.705D-02
 Coeff:     -0.257D-01-0.527D-01 0.538D-01 0.227D+00-0.196D+00-0.305D+00
 Coeff:      0.343D+00 0.942D+00
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=2.31D-08 MaxDP=2.87D-06 DE=-4.55D-12 OVMax= 4.21D-07

 Cycle  28  Pass 1  IDiag  1:
 RMSU=  3.74D-09    CP:  1.00D+00  2.03D+00  3.00D+00  3.00D+00  1.71D+00
                    CP:  1.50D+00  1.46D+00
 E= -2747.59116265812     Delta-E=       -0.000000000038 Rises=F Damp=F
 DIIS: error= 1.08D-09 at cycle  28 NSaved=  20.
 NSaved=20 IEnMin=15 EnMin= -2747.59116265813     IErMin=20 ErrMin= 1.08D-09
 ErrMax= 1.08D-09  0.00D+00 EMaxC= 1.00D+00 BMatC= 5.78D-15 BMatP= 4.37D-14
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.556D-06-0.287D-05-0.127D-04 0.190D-04 0.114D-03 0.326D-03
 Coeff-Com:  0.391D-04-0.156D-02 0.129D-03 0.276D-02 0.317D-02-0.627D-02
 Coeff-Com: -0.197D-01 0.339D-03 0.674D-01 0.201D-01-0.123D+00-0.756D-01
 Coeff-Com:  0.230D+00 0.902D+00
 Coeff:     -0.556D-06-0.287D-05-0.127D-04 0.190D-04 0.114D-03 0.326D-03
 Coeff:      0.391D-04-0.156D-02 0.129D-03 0.276D-02 0.317D-02-0.627D-02
 Coeff:     -0.197D-01 0.339D-03 0.674D-01 0.201D-01-0.123D+00-0.756D-01
 Coeff:      0.230D+00 0.902D+00
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=4.62D-09 MaxDP=5.99D-07 DE=-3.82D-11 OVMax= 6.72D-08

 Error on total polarization charges =  0.01443
 SCF Done:  E(UBHandHLYP) =  -2747.59116266     A.U. after   28 cycles
            NFock= 28  Conv=0.46D-08     -V/T= 2.0031
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7530 S= 0.5015
 <L.S>= 0.000000000000E+00
 KE= 2.739179282000D+03 PE=-9.652500952789D+03 EE= 2.593093200356D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7530,   after     0.7500
 Leave Link  502 at Fri Jul  2 14:05:04 2021, MaxMem=  4294967296 cpu:      4117.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   383
 NBasis=   384 NAE=    71 NBE=    70 NFC=     0 NFV=     0
 NROrb=    383 NOA=    71 NOB=    70 NVA=   312 NVB=   313

 **** Warning!!: The largest alpha MO coefficient is  0.14729491D+03


 **** Warning!!: The largest beta MO coefficient is  0.14834287D+03

 Leave Link  801 at Fri Jul  2 14:05:04 2021, MaxMem=  4294967296 cpu:         0.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1101.exe)
 Using compressed storage, NAtomX=    28.
 Will process     29 centers per pass.
 Leave Link 1101 at Fri Jul  2 14:05:04 2021, MaxMem=  4294967296 cpu:         8.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Fri Jul  2 14:05:05 2021, MaxMem=  4294967296 cpu:         1.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    28.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966968.
 G2DrvN: will do    29 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     252
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Fri Jul  2 14:09:34 2021, MaxMem=  4294967296 cpu:      4284.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294966246 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 880000000 NMat=  87 IRICut=     217 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=   87 NMatS0=     87 NMatT0=    0 NMatD0=   87 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are    87 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
     84 vectors produced by pass  0 Test12= 5.06D-14 1.15D-09 XBig12= 1.15D+02 2.43D+00.
 AX will form    84 AO Fock derivatives at one time.
     84 vectors produced by pass  1 Test12= 5.06D-14 1.15D-09 XBig12= 1.09D+01 4.82D-01.
     84 vectors produced by pass  2 Test12= 5.06D-14 1.15D-09 XBig12= 2.46D-01 1.39D-01.
     84 vectors produced by pass  3 Test12= 5.06D-14 1.15D-09 XBig12= 3.39D-03 5.02D-03.
     84 vectors produced by pass  4 Test12= 5.06D-14 1.15D-09 XBig12= 3.86D-05 5.12D-04.
     84 vectors produced by pass  5 Test12= 5.06D-14 1.15D-09 XBig12= 3.60D-07 4.25D-05.
     80 vectors produced by pass  6 Test12= 5.06D-14 1.15D-09 XBig12= 3.81D-09 4.52D-06.
     27 vectors produced by pass  7 Test12= 5.06D-14 1.15D-09 XBig12= 3.71D-11 4.59D-07.
      4 vectors produced by pass  8 Test12= 5.06D-14 1.15D-09 XBig12= 3.08D-13 2.63D-08.
      3 vectors produced by pass  9 Test12= 5.06D-14 1.15D-09 XBig12= 4.48D-15 3.10D-09.
      2 vectors produced by pass 10 Test12= 5.06D-14 1.15D-09 XBig12= 7.45D-16 1.84D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 1.60D-14
 Solved reduced A of dimension   620 with    87 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      155.68 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Fri Jul  2 14:30:30 2021, MaxMem=  4294967296 cpu:     19892.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     252
 Leave Link  701 at Fri Jul  2 14:30:41 2021, MaxMem=  4294967296 cpu:       177.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Fri Jul  2 14:30:41 2021, MaxMem=  4294967296 cpu:         0.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Fri Jul  2 14:34:18 2021, MaxMem=  4294967296 cpu:      3466.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l716.exe)
 Dipole        = 1.54810529D+00-5.76403130D+00-2.50147141D+00
 Polarizability= 1.72747864D+02-8.27474437D+00 1.54937286D+02
                 4.92521656D+00 2.12013970D+00 1.39363228D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6          -0.000485199   -0.000250196    0.000425023
      2        6          -0.000124483   -0.000355856   -0.000105774
      3        6          -0.000001607   -0.000000364   -0.000025478
      4        1          -0.000031301    0.000009837   -0.000002323
      5        1          -0.000027233   -0.000162295   -0.000014633
      6        1          -0.000009197    0.000083050   -0.000019813
      7        7          -0.000431999    0.000213743    0.000794410
      8        1           0.000078728   -0.000005277   -0.000038109
      9        1           0.000034098   -0.000029494   -0.000085780
     10        1           0.000016594   -0.000446058    0.000225001
     11        8          -0.000107143   -0.000048231   -0.000037559
     12        1           0.000069138    0.000292544    0.000140105
     13        8           0.000135655    0.000726766   -0.000649834
     14       29           0.000721670   -0.001075035   -0.001327759
     15       17          -0.000113638    0.000796295    0.000673089
     16        6           0.000155540    0.000080989   -0.000016472
     17        6           0.000096665    0.000079716   -0.000047287
     18        6          -0.000069351   -0.000113659   -0.000035671
     19        1           0.000022310    0.000000872    0.000018607
     20        1          -0.000019639   -0.000014529    0.000016308
     21        1          -0.000010862   -0.000005092   -0.000003818
     22        7          -0.000059248    0.000087086    0.000337975
     23        1           0.000054868   -0.000004926    0.000135222
     24        1           0.000106579    0.000049327    0.000096117
     25        1          -0.000172977    0.000174622   -0.000082396
     26        8          -0.000058615    0.000006044    0.000049776
     27        1           0.000008503    0.000035314   -0.000033825
     28        8           0.000222142   -0.000125192   -0.000385101
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.001327759 RMS     0.000307848
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Leave Link  716 at Fri Jul  2 14:34:19 2021, MaxMem=  4294967296 cpu:         2.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.001600092 RMS     0.000306257
 Search for a local minimum.
 Step number   4 out of a maximum of  162
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .30626D-03 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Second derivative matrix not updated -- analytic derivatives used.
 DE= -2.05D-03 DEPred=-2.17D-03 R= 9.46D-01
 TightC=F SS=  1.41D+00  RLast= 3.90D-01 DXNew= 5.0454D-01 1.1691D+00
 Trust test= 9.46D-01 RLast= 3.90D-01 DXMaxT set to 5.05D-01
 ITU=  1  0  0  0
 Use linear search instead of GDIIS.
     Eigenvalues ---   -0.00166   0.00066   0.00162   0.00261   0.00295
     Eigenvalues ---    0.00333   0.00596   0.01116   0.01240   0.01698
     Eigenvalues ---    0.01983   0.02262   0.02739   0.03077   0.03660
     Eigenvalues ---    0.03958   0.04001   0.04122   0.04461   0.04502
     Eigenvalues ---    0.04727   0.04761   0.04831   0.04889   0.04971
     Eigenvalues ---    0.05390   0.05448   0.05721   0.05812   0.05870
     Eigenvalues ---    0.06127   0.07096   0.08899   0.09521   0.09615
     Eigenvalues ---    0.10947   0.11660   0.12879   0.13361   0.13464
     Eigenvalues ---    0.13871   0.14320   0.15502   0.16007   0.16392
     Eigenvalues ---    0.16829   0.17950   0.18054   0.19975   0.21310
     Eigenvalues ---    0.24595   0.24717   0.25939   0.29973   0.30525
     Eigenvalues ---    0.31567   0.34079   0.34403   0.35887   0.35969
     Eigenvalues ---    0.36000   0.36161   0.36175   0.36405   0.36719
     Eigenvalues ---    0.36989   0.37303   0.46954   0.47257   0.47735
     Eigenvalues ---    0.48111   0.49542   0.51330   0.55224   0.56289
     Eigenvalues ---    0.70614   0.83013   0.89806
 Eigenvalue     1 is  -1.66D-03 should be greater than     0.000000 Eigenvector:
                          D4        D25       D6        D28       D1
   1                   -0.25948   0.25808  -0.24693   0.24579  -0.23924
                          D3        D5        D22       D24       D2
   1                   -0.22669  -0.21288   0.21021   0.19955  -0.19265
 RFO step:  Lambda=-1.74836643D-03 EMin=-1.66365630D-03
 I=     1 Eig=   -1.66D-03 Dot1=  2.13D-04
 I=     1 Stepn=  6.00D-01 RXN=   6.00D-01 EDone=F
 Mixed    1 eigenvectors in step.  Raw Step.Grad=  2.13D-04.
 RFO eigenvector is Hessian eigenvector with negative curvature.
 Taking step of  6.00D-01 in eigenvector direction(s).  Step.Grad=  1.83D-05.
 Quintic linear search produced a step of  0.14413.
 Iteration  1 RMS(Cart)=  0.14784646 RMS(Int)=  0.00558068
 Iteration  2 RMS(Cart)=  0.01038403 RMS(Int)=  0.00046098
 Iteration  3 RMS(Cart)=  0.00002142 RMS(Int)=  0.00046075
 Iteration  4 RMS(Cart)=  0.00000001 RMS(Int)=  0.00046075
 ITry= 1 IFail=0 DXMaxC= 4.99D-01 DCOld= 1.00D+10 DXMaxT= 5.05D-01 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.86108   0.00041   0.00024  -0.00161  -0.00204   2.85904
    R2        2.45922  -0.00004  -0.00007   0.00131   0.00124   2.46046
    R3        2.30431   0.00051  -0.00037  -0.00050  -0.00068   2.30363
    R4        2.87929   0.00009  -0.00038   0.00353   0.00315   2.88244
    R5        2.77719   0.00029   0.00075   0.00172   0.00172   2.77891
    R6        2.05703   0.00006  -0.00005  -0.00057  -0.00063   2.05641
    R7        2.04915  -0.00001   0.00003   0.00027   0.00030   2.04945
    R8        2.05189   0.00007   0.00005  -0.00254  -0.00249   2.04941
    R9        2.05180   0.00005   0.00000   0.00064   0.00064   2.05244
   R10        1.90695   0.00003   0.00015   0.00004   0.00018   1.90714
   R11        1.91337   0.00013   0.00001  -0.00040  -0.00040   1.91298
   R12        3.89870   0.00068  -0.00089   0.00100   0.00013   3.89883
   R13        1.81378  -0.00028  -0.00008  -0.00016  -0.00025   1.81353
   R14        3.82872   0.00027  -0.01015  -0.00376  -0.01300   3.81572
   R15        4.27216   0.00066  -0.00983   0.00469  -0.00514   4.26701
   R16        3.85994   0.00019  -0.00335   0.00103  -0.00232   3.85762
   R17        2.86038   0.00023  -0.00012  -0.00078  -0.00090   2.85949
   R18        2.47727  -0.00004  -0.00086   0.00031  -0.00054   2.47673
   R19        2.29070  -0.00015   0.00056  -0.00018   0.00038   2.29108
   R20        2.87606  -0.00003  -0.00011  -0.00010  -0.00021   2.87585
   R21        2.78405   0.00053   0.00008  -0.00063  -0.00055   2.78351
   R22        2.05586  -0.00002   0.00009  -0.00035  -0.00026   2.05559
   R23        2.05350  -0.00001   0.00005  -0.00019  -0.00014   2.05336
   R24        2.04991   0.00000  -0.00002   0.00004   0.00002   2.04993
   R25        2.04699   0.00000  -0.00001   0.00007   0.00005   2.04704
   R26        1.91081  -0.00001  -0.00010  -0.00018  -0.00028   1.91052
   R27        1.90896   0.00003   0.00003  -0.00027  -0.00023   1.90873
   R28        1.81934   0.00002   0.00006  -0.00004   0.00002   1.81936
    A1        2.10117   0.00016   0.00043  -0.00511  -0.00369   2.09748
    A2        2.10902   0.00006  -0.00076   0.00768   0.00488   2.11390
    A3        2.07260  -0.00021   0.00034  -0.00225  -0.00094   2.07166
    A4        1.99920   0.00005   0.00071  -0.01779  -0.01607   1.98314
    A5        1.85924  -0.00004  -0.00098   0.00731   0.00389   1.86313
    A6        1.83505   0.00002   0.00063   0.01155   0.01240   1.84744
    A7        1.97879  -0.00009   0.00004  -0.01625  -0.01555   1.96324
    A8        1.90932   0.00003  -0.00050   0.00797   0.00711   1.91643
    A9        1.87289   0.00003   0.00012   0.01083   0.01139   1.88428
   A10        1.89921   0.00002   0.00011  -0.00056  -0.00048   1.89873
   A11        1.95453   0.00017  -0.00053   0.01197   0.01143   1.96597
   A12        1.94608  -0.00014   0.00029  -0.01139  -0.01109   1.93499
   A13        1.86393  -0.00009  -0.00012   0.00438   0.00421   1.86813
   A14        1.89715   0.00003  -0.00002   0.00466   0.00463   1.90178
   A15        1.90037   0.00000   0.00026  -0.00842  -0.00813   1.89223
   A16        1.90513   0.00009   0.00043   0.00341   0.00418   1.90931
   A17        1.91611  -0.00014  -0.00126  -0.00635  -0.00693   1.90918
   A18        1.92526  -0.00006  -0.00271   0.03257   0.02741   1.95267
   A19        1.84881  -0.00010  -0.00203  -0.00279  -0.00508   1.84374
   A20        1.99324  -0.00007  -0.00199   0.01158   0.00996   2.00319
   A21        1.87276   0.00027   0.00775  -0.04155  -0.03315   1.83961
   A22        1.98731  -0.00007   0.00035   0.00404   0.00438   1.99169
   A23        2.01336  -0.00009   0.00095   0.01071   0.01071   2.02407
   A24        1.37768   0.00005   0.00131   0.00066   0.00082   1.37850
   A25        1.69328   0.00038  -0.00023   0.00047  -0.00041   1.69286
   A26        1.62660  -0.00012   0.00004   0.00394   0.00328   1.62988
   A27        1.61682  -0.00033   0.00154   0.00235   0.00387   1.62069
   A28        1.98217  -0.00032   0.00086   0.00043   0.00129   1.98346
   A29        2.15215   0.00067  -0.00107  -0.00004  -0.00111   2.15104
   A30        2.14809  -0.00035   0.00021  -0.00038  -0.00016   2.14793
   A31        1.98336  -0.00052   0.00033   0.00083   0.00115   1.98451
   A32        1.89366   0.00108  -0.00104  -0.00141  -0.00245   1.89121
   A33        1.82644  -0.00011   0.00019   0.00041   0.00059   1.82703
   A34        1.97396  -0.00053  -0.00010   0.00085   0.00075   1.97471
   A35        1.91089   0.00025   0.00027  -0.00018   0.00009   1.91098
   A36        1.86628  -0.00013   0.00040  -0.00062  -0.00022   1.86606
   A37        1.93917   0.00005  -0.00020   0.00096   0.00076   1.93994
   A38        1.90943  -0.00003   0.00001  -0.00023  -0.00022   1.90921
   A39        1.92897  -0.00001   0.00001  -0.00024  -0.00023   1.92874
   A40        1.89730  -0.00001   0.00008  -0.00100  -0.00092   1.89638
   A41        1.89498  -0.00001   0.00010   0.00036   0.00046   1.89544
   A42        1.89311   0.00002   0.00001   0.00012   0.00013   1.89324
   A43        1.95914   0.00160  -0.00248  -0.00297  -0.00544   1.95370
   A44        1.94877  -0.00036   0.00103  -0.00116  -0.00015   1.94861
   A45        1.89422  -0.00064   0.00054   0.00417   0.00472   1.89893
   A46        1.91212  -0.00049  -0.00011  -0.00016  -0.00028   1.91184
   A47        1.89969  -0.00049   0.00098  -0.00022   0.00075   1.90044
   A48        1.84577   0.00029   0.00023   0.00064   0.00087   1.84664
   A49        1.92155   0.00004   0.00063  -0.00108  -0.00045   1.92110
   A50        3.31009   0.00005   0.00131   0.00282   0.00346   3.31355
   A51        3.24341  -0.00044   0.00158   0.00629   0.00715   3.25057
   A52        3.36142   0.00093   0.02522   0.05493   0.08009   3.44152
   A53        3.26589  -0.00055  -0.01161  -0.00303  -0.01462   3.25127
    D1       -0.72634   0.00004   0.00242  -0.14355  -0.14097  -0.86731
    D2       -2.92881   0.00015   0.00263  -0.11559  -0.11286  -3.04166
    D3        1.37012   0.00012   0.00263  -0.13601  -0.13308   1.23704
    D4        2.44585  -0.00005   0.00219  -0.15569  -0.15331   2.29254
    D5        0.24338   0.00006   0.00241  -0.12773  -0.12520   0.11818
    D6       -1.74088   0.00003   0.00241  -0.14816  -0.14542  -1.88630
    D7        0.02748   0.00006   0.00196  -0.06225  -0.06023  -0.03275
    D8        3.13911   0.00015   0.00216  -0.05018  -0.04808   3.09102
    D9        0.13181   0.00005   0.00084   0.05827   0.05964   0.19145
   D10       -2.97968  -0.00004   0.00062   0.04637   0.04753  -2.93216
   D11       -3.09280   0.00011   0.00088   0.00119   0.00267  -3.09013
   D12        1.13393   0.00010   0.00128  -0.01101  -0.00917   1.12477
   D13       -1.00040   0.00007   0.00111  -0.00045   0.00126  -0.99914
   D14       -0.95383   0.00003   0.00015  -0.01646  -0.01691  -0.97074
   D15       -3.01028   0.00002   0.00054  -0.02866  -0.02874  -3.03903
   D16        1.13857  -0.00001   0.00037  -0.01809  -0.01832   1.12025
   D17        1.13573   0.00003  -0.00002  -0.00773  -0.00772   1.12801
   D18       -0.92072   0.00002   0.00038  -0.01993  -0.01955  -0.94027
   D19       -3.05506  -0.00001   0.00021  -0.00936  -0.00912  -3.06418
   D20       -2.68127  -0.00002   0.00104   0.08605   0.08744  -2.59382
   D21        1.58250   0.00012   0.00395   0.09101   0.09505   1.67755
   D22       -0.47774  -0.00009  -0.00316   0.12613   0.12362  -0.35412
   D23        1.38721   0.00000   0.00085   0.11477   0.11567   1.50288
   D24       -0.63221   0.00015   0.00376   0.11973   0.12327  -0.50893
   D25       -2.69245  -0.00007  -0.00335   0.15485   0.15185  -2.54060
   D26       -0.72302   0.00000   0.00137   0.10739   0.10869  -0.61433
   D27       -2.74243   0.00014   0.00427   0.11236   0.11629  -2.62615
   D28        1.48051  -0.00007  -0.00284   0.14747   0.14486   1.62537
   D29        0.44265   0.00013   0.00338  -0.08444  -0.08183   0.36082
   D30       -2.55282  -0.00045  -0.00624  -0.08203  -0.08850  -2.64133
   D31        2.59577   0.00015   0.00024  -0.04592  -0.04607   2.54970
   D32       -0.39970  -0.00043  -0.00938  -0.04351  -0.05275  -0.45245
   D33       -1.64404   0.00017   0.00174  -0.07025  -0.06851  -1.71255
   D34        1.64367  -0.00041  -0.00788  -0.06784  -0.07518   1.56849
   D35       -0.32511  -0.00007  -0.00272   0.01884   0.01604  -0.30907
   D36        3.05872   0.00078   0.02103   0.07404   0.09509  -3.12937
   D37        1.70864   0.00043   0.00740   0.10248   0.11003   1.81867
   D38       -0.39349   0.00003   0.00596   0.10631   0.11246  -0.28103
   D39       -2.45203   0.00041   0.00781   0.10685   0.11486  -2.33717
   D40        2.06068   0.00050   0.00922   0.08658   0.09570   2.15638
   D41       -0.09436   0.00022   0.01045   0.08989   0.10021   0.00585
   D42       -2.12210   0.00046   0.00926   0.08723   0.09636  -2.02574
   D43       -1.30074  -0.00044  -0.01600   0.03166   0.01560  -1.28514
   D44        2.82740  -0.00072  -0.01478   0.03496   0.02012   2.84752
   D45        0.79966  -0.00048  -0.01596   0.03231   0.01627   0.81593
   D46       -0.70039  -0.00005   0.00127  -0.01327  -0.01200  -0.71239
   D47       -2.91224   0.00017   0.00199  -0.01389  -0.01190  -2.92414
   D48        1.38336  -0.00010   0.00190  -0.01277  -0.01087   1.37249
   D49        2.48211  -0.00004   0.00109  -0.01348  -0.01239   2.46972
   D50        0.27026   0.00018   0.00181  -0.01410  -0.01229   0.25797
   D51       -1.71733  -0.00009   0.00171  -0.01298  -0.01126  -1.72859
   D52       -3.08272   0.00000  -0.00028  -0.00047  -0.00075  -3.08346
   D53        0.01808   0.00002  -0.00013  -0.00025  -0.00038   0.01770
   D54       -1.07119  -0.00032   0.00028  -0.00157  -0.00129  -1.07248
   D55        3.11708  -0.00031   0.00031  -0.00078  -0.00047   3.11661
   D56        1.03370  -0.00030   0.00028  -0.00064  -0.00036   1.03334
   D57        1.09789   0.00030  -0.00095  -0.00212  -0.00307   1.09482
   D58       -0.99703   0.00031  -0.00092  -0.00133  -0.00226  -0.99928
   D59       -3.08040   0.00032  -0.00095  -0.00119  -0.00214  -3.08254
   D60       -3.10614  -0.00002  -0.00033  -0.00247  -0.00280  -3.10894
   D61        1.08213  -0.00001  -0.00030  -0.00169  -0.00199   1.08014
   D62       -1.00124  -0.00001  -0.00033  -0.00154  -0.00187  -1.00312
   D63       -0.59743  -0.00031   0.00334   0.00788   0.01122  -0.58621
   D64        1.57800   0.00000   0.00280   0.00414   0.00695   1.58495
   D65       -2.69466  -0.00019   0.00356   0.00469   0.00825  -2.68640
   D66       -2.81469  -0.00009   0.00380   0.00727   0.01107  -2.80362
   D67       -0.63926   0.00022   0.00327   0.00353   0.00680  -0.63246
   D68        1.37127   0.00003   0.00403   0.00408   0.00811   1.37938
   D69        1.36378   0.00000   0.00326   0.00739   0.01065   1.37443
   D70       -2.74398   0.00031   0.00273   0.00365   0.00638  -2.73760
   D71       -0.73345   0.00012   0.00349   0.00420   0.00769  -0.72577
         Item               Value     Threshold  Converged?
 Maximum Force            0.001600     0.000450     NO 
 RMS     Force            0.000306     0.000300     NO 
 Maximum Displacement     0.499115     0.001800     NO 
 RMS     Displacement     0.146910     0.001200     NO 
 Predicted change in Energy=-5.921545D-04
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Fri Jul  2 14:34:19 2021, MaxMem=  4294967296 cpu:         1.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.303580   -0.786354   -0.765092
      2          6           0       -1.870744   -2.028518   -0.017649
      3          6           0       -3.014640   -2.742828    0.694998
      4          1           0       -2.611287   -3.586181    1.244771
      5          1           0       -3.754250   -3.136753    0.006565
      6          1           0       -3.514509   -2.074759    1.390295
      7          7           0       -0.802640   -1.617001    0.905540
      8          1           0       -1.433047   -2.687594   -0.764795
      9          1           0       -0.155637   -2.381226    1.031477
     10          1           0       -1.198545   -1.441054    1.820449
     11          8           0       -3.320551   -0.832016   -1.576839
     12          1           0       -3.717138   -1.701955   -1.659973
     13          8           0       -1.702958    0.266786   -0.637903
     14         29           0        0.065058    0.164827    0.332072
     15         17           0        0.442857    2.383889    0.154245
     16          6           0        2.424891   -0.573114   -1.204208
     17          6           0        2.976107   -0.088108    0.118905
     18          6           0        4.264451   -0.782300    0.536325
     19          1           0        4.110462   -1.850199    0.664994
     20          1           0        4.609671   -0.365745    1.476561
     21          1           0        5.035500   -0.631780   -0.209497
     22          7           0        1.910201   -0.188925    1.130497
     23          1           0        3.167990    0.971605   -0.034204
     24          1           0        1.954941   -1.093464    1.579872
     25          1           0        2.085245    0.488922    1.858575
     26          8           0        3.345389   -0.773316   -2.115442
     27          1           0        2.935743   -1.029539   -2.948181
     28          8           0        1.240439   -0.720499   -1.416878
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.512941   0.000000
     3  C    2.542687   1.525320   0.000000
     4  H    3.460240   2.137386   1.084522   0.000000
     5  H    2.867799   2.185490   1.084499   1.743990   0.000000
     6  H    2.787836   2.164811   1.086105   1.766744   1.760687
     7  N    2.394537   1.470534   2.490936   2.695172   3.439448
     8  H    2.091062   1.088203   2.153017   2.496811   2.486910
     9  H    3.222567   2.041240   2.901357   2.743652   3.817235
    10  H    2.886997   2.043421   2.501890   2.632264   3.563312
    11  O    1.302017   2.442260   2.984297   4.006241   2.829679
    12  H    1.907166   2.492597   2.668859   3.634659   2.199403
    13  O    1.219027   2.383545   3.543291   4.383477   4.025819
    14  Cu   2.778302   2.946251   4.250966   4.697436   5.059002
    15  Cl   4.294012   4.985141   6.207248   6.794025   6.936498
    16  C    4.753602   4.688134   6.156552   6.359179   6.798529
    17  C    5.398527   5.222624   6.577878   6.687530   7.389490
    18  C    6.695725   6.284948   7.540160   7.459183   8.373987
    19  H    6.657090   6.022676   7.180861   6.966469   7.996402
    20  H    7.279764   6.855163   8.024431   7.909941   8.932780
    21  H    7.361703   7.048680   8.371343   8.325667   9.142280
    22  N    4.658983   4.358656   5.564722   5.656700   6.483742
    23  H    5.793332   5.864286   7.249390   7.470557   8.049700
    24  H    4.871157   4.249973   5.310381   5.213096   6.264598
    25  H    5.269890   5.050502   6.148735   6.248250   7.118649
    26  O    5.808138   5.760583   7.226861   7.394946   7.777765
    27  H    5.681155   5.717368   7.184370   7.408563   7.610972
    28  O    3.604058   3.653521   5.162899   5.489289   5.728123
                    6          7          8          9         10
     6  H    0.000000
     7  N    2.792627   0.000000
     8  H    3.058180   2.081731   0.000000
     9  H    3.391857   1.009214   2.225362   0.000000
    10  H    2.439323   1.012303   2.879643   1.610608   0.000000
    11  O    3.222719   3.621917   2.768620   4.384067   4.051593
    12  H    3.079639   3.883732   2.643841   4.515484   4.304034
    13  O    3.588612   2.596429   2.969396   3.491848   3.035563
    14  Cu   4.353031   2.063171   3.403490   2.649577   2.528006
    15  Cl   6.088358   4.257091   5.484851   4.882013   4.483373
    16  C    6.653033   3.994708   4.421289   3.863506   4.799079
    17  C    6.905889   4.151534   5.194121   3.987355   4.706744
    18  C    7.931704   5.148636   6.146914   4.726407   5.650422
    19  H    7.662680   4.924512   5.785847   4.314615   5.448673
    20  H    8.302437   5.584337   6.850483   5.193113   5.916919
    21  H    8.817266   6.024769   6.810054   5.616804   6.605977
    22  N    5.749029   3.074006   4.583971   3.013914   3.421719
    23  H    7.480997   4.832173   5.923938   4.839798   5.322339
    24  H    5.560015   2.886705   4.417826   2.532511   3.181694
    25  H    6.176486   3.699063   5.417629   3.734085   3.809139
    26  O    7.812947   5.200412   5.321857   4.974501   6.048508
    27  H    7.843507   5.401091   5.157776   5.217410   6.324675
    28  O    5.685400   3.220483   3.382633   3.271313   4.116811
                   11         12         13         14         15
    11  O    0.000000
    12  H    0.959680   0.000000
    13  O    2.169233   2.996245   0.000000
    14  Cu   4.012479   4.664560   2.019190   0.000000
    15  Cl   5.244229   6.106641   3.116753   2.258006   0.000000
    16  C    5.763331   6.261511   4.250326   2.910932   3.810213
    17  C    6.563295   7.111148   4.753142   2.929782   3.539685
    18  C    7.874020   8.329180   6.171659   4.309718   4.977482
    19  H    7.828312   8.166931   6.322580   4.531717   5.624917
    20  H    8.510528   8.997725   6.687327   4.716447   5.164431
    21  H    8.469551   8.936320   6.811591   5.062921   5.506263
    22  N    5.924862   6.460876   4.048435   2.041366   3.118579
    23  H    6.908974   7.562805   4.958564   3.226954   3.075127
    24  H    6.153373   6.560437   4.488767   2.590745   4.051024
    25  H    6.539845   7.130761   4.542271   2.552724   3.032009
    26  O    6.687921   7.137864   5.361972   4.198929   4.852228
    27  H    6.407870   6.809732   5.341853   4.519668   5.243187
    28  O    4.565156   5.059636   3.200800   2.285639   3.569564
                   16         17         18         19         20
    16  C    0.000000
    17  C    1.513175   0.000000
    18  C    2.541101   1.521833   0.000000
    19  H    2.822413   2.165627   1.086589   0.000000
    20  H    3.464505   2.142159   1.084776   1.763932   0.000000
    21  H    2.794311   2.155117   1.083247   1.762094   1.759232
    22  N    2.421437   1.472969   2.499526   2.796011   2.727301
    23  H    2.075395   1.087774   2.145673   3.056094   2.479791
    24  H    2.871013   2.046446   2.553360   2.460878   2.754603
    25  H    3.259436   2.037903   2.848384   3.316267   2.692419
    26  O    1.310627   2.366048   2.806532   3.078285   3.829753
    27  H    1.873695   3.208572   3.737429   3.886963   4.777133
    28  O    1.212385   2.402310   3.600482   3.721216   4.455286
                   21         22         23         24         25
    21  H    0.000000
    22  N    3.429169   0.000000
    23  H    2.467623   2.070119   0.000000
    24  H    3.592330   1.011004   2.888119   0.000000
    25  H    3.773182   1.010056   2.233367   1.612017   0.000000
    26  O    2.551300   3.596859   2.721721   3.961209   4.355917
    27  H    3.473842   4.288821   3.542566   4.633499   5.112139
    28  O    3.983482   2.687056   2.913838   3.103244   3.592351
                   26         27         28
    26  O    0.000000
    27  H    0.962764   0.000000
    28  O    2.218467   2.305309   0.000000
 Stoichiometry    C6H14ClCuN2O4(1+,2)
 Framework group  C1[X(C6H14ClCuN2O4)]
 Deg. of freedom    78
 Full point group                 C1      NOp   1
 RotChk:  IX=0 Diff= 3.93D-02
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        2.592814    0.071230    0.658084
      2          6           0        2.456241   -1.159939   -0.210570
      3          6           0        3.734998   -1.526340   -0.956983
      4          1           0        3.535801   -2.382955   -1.591585
      5          1           0        4.542435   -1.806432   -0.289352
      6          1           0        4.072285   -0.699712   -1.575488
      7          7           0        1.325715   -0.914751   -1.118459
      8          1           0        2.177276   -1.968718    0.461920
      9          1           0        0.869812   -1.789929   -1.329952
     10          1           0        1.674383   -0.567891   -2.003262
     11          8           0        3.590758    0.179757    1.487287
     12          1           0        4.174434   -0.581913    1.500202
     13          8           0        1.768951    0.968585    0.613022
     14         29           0        0.073726    0.562229   -0.405908
     15         17           0       -0.799233    2.611358   -0.034957
     16          6           0       -2.061809   -0.832259    0.997095
     17          6           0       -2.704322   -0.361067   -0.289317
     18          6           0       -3.799695   -1.285624   -0.800517
     19          1           0       -3.406539   -2.273943   -1.022623
     20          1           0       -4.227354   -0.870574   -1.706928
     21          1           0       -4.587318   -1.384707   -0.063459
     22          7           0       -1.639952   -0.121946   -1.279053
     23          1           0       -3.132601    0.608432   -0.044575
     24          1           0       -1.476362   -0.966367   -1.810392
     25          1           0       -1.962015    0.564752   -1.946087
     26          8           0       -2.915806   -1.320834    1.862962
     27          1           0       -2.461488   -1.555683    2.678655
     28          8           0       -0.875597   -0.727660    1.224773
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.7606294      0.3343961      0.2981204
 Leave Link  202 at Fri Jul  2 14:34:19 2021, MaxMem=  4294967296 cpu:         0.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l301.exe)
 Standard basis: 6-31++G(d,p) (6D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   387 symmetry adapted cartesian basis functions of A   symmetry.
 There are   384 symmetry adapted basis functions of A   symmetry.
   384 basis functions,   669 primitive gaussians,   387 cartesian basis functions
    71 alpha electrons       70 beta electrons
       nuclear repulsion energy      1571.0313147001 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   28 NActive=   28 NUniq=   28 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   28.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      28
 GePol: Total number of spheres                      =      28
 GePol: Number of exposed spheres                    =      28 (100.00%)
 GePol: Number of points                             =    2173
 GePol: Average weight of points                     =       0.14
 GePol: Minimum weight of points                     =   0.38D-11
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     149
 GePol: Fraction of low-weight points (<1% of avg)   =       6.86%
 GePol: Cavity surface area                          =    293.415 Ang**2
 GePol: Cavity volume                                =    304.795 Ang**3
 Leave Link  301 at Fri Jul  2 14:34:19 2021, MaxMem=  4294967296 cpu:         0.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   384 RedAO= T EigKep=  1.77D-06  NBF=   384
 NBsUse=   383 1.00D-06 EigRej=  7.74D-07 NBFU=   383
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   383   383   383   383   383 MxSgAt=    28 MxSgA2=    28.
 Leave Link  302 at Fri Jul  2 14:34:20 2021, MaxMem=  4294967296 cpu:        16.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Fri Jul  2 14:34:20 2021, MaxMem=  4294967296 cpu:         1.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l401.exe)
 Initial guess from the checkpoint file:  "/gpfs/scratch/acf6/Gau-24394.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999812    0.017105    0.009025    0.001616 Ang=   2.22 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7531 S= 0.5016
 Generating alternative initial guess.
 ExpMin= 1.22D-02 ExpMax= 7.68D+04 ExpMxC= 1.15D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Harris En= -2748.05807461067    
 Leave Link  401 at Fri Jul  2 14:34:23 2021, MaxMem=  4294967296 cpu:        43.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=      476945 IEndB=      476945 NGot=  4294967296 MDV=  4294657148
 LenX=  4294657148 LenY=  4294506938
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 880000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    14165787.
 Iteration    1 A*A^-1 deviation from unit magnitude is 5.55D-15 for    301.
 Iteration    1 A*A^-1 deviation from orthogonality  is 3.41D-15 for   1541    648.
 Iteration    1 A^-1*A deviation from unit magnitude is 6.22D-15 for    127.
 Iteration    1 A^-1*A deviation from orthogonality  is 1.09D-12 for   1922   1917.
 E= -2747.55280962526    
 DIIS: error= 9.14D-03 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2747.55280962526     IErMin= 1 ErrMin= 9.14D-03
 ErrMax= 9.14D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.47D-01 BMatP= 2.47D-01
 IDIUse=3 WtCom= 9.09D-01 WtEn= 9.14D-02
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=     0.468 Goal=   None    Shift=    0.000
 Gap=     0.470 Goal=   None    Shift=    0.000
 GapD=    0.468 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1.
 RMSDP=1.45D-02 MaxDP=1.97D+00              OVMax= 4.19D-02

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  7.81D-03    CP:  9.03D-01
 E= -2747.58958239145     Delta-E=       -0.036772766183 Rises=F Damp=F
 DIIS: error= 8.98D-04 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -2747.58958239145     IErMin= 2 ErrMin= 8.98D-04
 ErrMax= 8.98D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.76D-03 BMatP= 2.47D-01
 IDIUse=3 WtCom= 9.91D-01 WtEn= 8.98D-03
 Coeff-Com: -0.409D-01 0.104D+01
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:     -0.405D-01 0.104D+01
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.305 Goal=   None    Shift=    0.000
 RMSDP=1.61D-03 MaxDP=1.95D-01 DE=-3.68D-02 OVMax= 1.02D-02

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  6.20D-04    CP:  8.92D-01  1.07D+00
 E= -2747.59084685684     Delta-E=       -0.001264465395 Rises=F Damp=F
 DIIS: error= 3.38D-04 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2747.59084685684     IErMin= 3 ErrMin= 3.38D-04
 ErrMax= 3.38D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.67D-04 BMatP= 2.76D-03
 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.38D-03
 Coeff-Com: -0.204D-01 0.340D+00 0.680D+00
 Coeff-En:   0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.203D-01 0.339D+00 0.682D+00
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=7.57D-04 MaxDP=8.47D-02 DE=-1.26D-03 OVMax= 4.41D-03

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  4.24D-04    CP:  8.96D-01  1.06D+00  4.06D-01
 E= -2747.59098842719     Delta-E=       -0.000141570352 Rises=F Damp=F
 DIIS: error= 2.80D-04 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2747.59098842719     IErMin= 4 ErrMin= 2.80D-04
 ErrMax= 2.80D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.93D-04 BMatP= 9.67D-04
 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.80D-03
 Coeff-Com: -0.552D-03-0.919D-01 0.386D+00 0.706D+00
 Coeff-En:   0.000D+00 0.000D+00 0.135D+00 0.865D+00
 Coeff:     -0.551D-03-0.916D-01 0.385D+00 0.707D+00
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.305 Goal=   None    Shift=    0.000
 RMSDP=4.55D-04 MaxDP=5.16D-02 DE=-1.42D-04 OVMax= 2.22D-03

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  8.63D-05    CP:  8.93D-01  1.06D+00  7.72D-01  6.51D-01
 E= -2747.59105448364     Delta-E=       -0.000066056447 Rises=F Damp=F
 DIIS: error= 8.59D-05 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2747.59105448364     IErMin= 5 ErrMin= 8.59D-05
 ErrMax= 8.59D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.89D-05 BMatP= 3.93D-04
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.621D-03-0.643D-01 0.172D+00 0.373D+00 0.518D+00
 Coeff:      0.621D-03-0.643D-01 0.172D+00 0.373D+00 0.518D+00
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=1.35D-04 MaxDP=1.71D-02 DE=-6.61D-05 OVMax= 6.65D-04

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  3.68D-05    CP:  8.94D-01  1.06D+00  7.00D-01  7.72D-01  5.20D-01
 E= -2747.59106038715     Delta-E=       -0.000005903510 Rises=F Damp=F
 DIIS: error= 3.95D-05 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2747.59106038715     IErMin= 6 ErrMin= 3.95D-05
 ErrMax= 3.95D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.05D-06 BMatP= 2.89D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.254D-03-0.715D-03-0.248D-01-0.278D-01 0.130D+00 0.923D+00
 Coeff:      0.254D-03-0.715D-03-0.248D-01-0.278D-01 0.130D+00 0.923D+00
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=6.17D-05 MaxDP=8.30D-03 DE=-5.90D-06 OVMax= 1.14D-03

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  1.65D-05    CP:  8.93D-01  1.06D+00  7.24D-01  7.50D-01  6.41D-01
                    CP:  1.27D+00
 E= -2747.59106363070     Delta-E=       -0.000003243551 Rises=F Damp=F
 DIIS: error= 3.52D-05 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2747.59106363070     IErMin= 7 ErrMin= 3.52D-05
 ErrMax= 3.52D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.77D-06 BMatP= 3.05D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.305D-04 0.156D-01-0.543D-01-0.104D+00-0.734D-01 0.423D+00
 Coeff-Com:  0.793D+00
 Coeff:     -0.305D-04 0.156D-01-0.543D-01-0.104D+00-0.734D-01 0.423D+00
 Coeff:      0.793D+00
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=2.01D-05 MaxDP=3.29D-03 DE=-3.24D-06 OVMax= 1.04D-03

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  7.99D-06    CP:  8.93D-01  1.06D+00  7.17D-01  7.64D-01  6.51D-01
                    CP:  1.62D+00  1.52D+00
 E= -2747.59106590980     Delta-E=       -0.000002279095 Rises=F Damp=F
 DIIS: error= 3.06D-05 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2747.59106590980     IErMin= 8 ErrMin= 3.06D-05
 ErrMax= 3.06D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.02D-06 BMatP= 1.77D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.133D-03 0.535D-02-0.505D-02-0.168D-01-0.851D-01-0.294D+00
 Coeff-Com:  0.223D+00 0.117D+01
 Coeff:     -0.133D-03 0.535D-02-0.505D-02-0.168D-01-0.851D-01-0.294D+00
 Coeff:      0.223D+00 0.117D+01
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=4.49D-05 MaxDP=4.77D-03 DE=-2.28D-06 OVMax= 1.47D-03

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  7.22D-06    CP:  8.93D-01  1.06D+00  7.26D-01  7.45D-01  6.76D-01
                    CP:  1.95D+00  2.53D+00  2.09D+00
 E= -2747.59106848210     Delta-E=       -0.000002572301 Rises=F Damp=F
 DIIS: error= 2.56D-05 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2747.59106848210     IErMin= 9 ErrMin= 2.56D-05
 ErrMax= 2.56D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.39D-07 BMatP= 1.02D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.934D-04-0.195D-01 0.604D-01 0.121D+00 0.118D+00-0.341D+00
 Coeff-Com: -0.101D+01-0.502D+00 0.258D+01
 Coeff:      0.934D-04-0.195D-01 0.604D-01 0.121D+00 0.118D+00-0.341D+00
 Coeff:     -0.101D+01-0.502D+00 0.258D+01
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=9.50D-05 MaxDP=1.07D-02 DE=-2.57D-06 OVMax= 3.45D-03

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  3.68D-05    CP:  8.92D-01  1.06D+00  7.39D-01  7.20D-01  6.88D-01
                    CP:  2.67D+00  3.00D+00  3.00D+00  2.99D+00
 E= -2747.59107246582     Delta-E=       -0.000003983718 Rises=F Damp=F
 DIIS: error= 1.29D-05 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2747.59107246582     IErMin=10 ErrMin= 1.29D-05
 ErrMax= 1.29D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.19D-07 BMatP= 6.39D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.111D-03-0.118D-01 0.298D-01 0.630D-01 0.104D+00-0.216D-02
 Coeff-Com: -0.588D+00-0.857D+00 0.120D+01 0.106D+01
 Coeff:      0.111D-03-0.118D-01 0.298D-01 0.630D-01 0.104D+00-0.216D-02
 Coeff:     -0.588D+00-0.857D+00 0.120D+01 0.106D+01
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=6.31D-05 MaxDP=7.23D-03 DE=-3.98D-06 OVMax= 2.14D-03

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  1.14D-05    CP:  8.92D-01  1.06D+00  7.51D-01  7.00D-01  7.23D-01
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.80D+00
 E= -2747.59107351035     Delta-E=       -0.000001044536 Rises=F Damp=F
 DIIS: error= 4.58D-06 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2747.59107351035     IErMin=11 ErrMin= 4.58D-06
 ErrMax= 4.58D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.27D-08 BMatP= 2.19D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.158D-04 0.115D-02-0.608D-02-0.114D-01 0.768D-02 0.952D-01
 Coeff-Com:  0.716D-01-0.177D+00-0.292D+00 0.398D+00 0.913D+00
 Coeff:      0.158D-04 0.115D-02-0.608D-02-0.114D-01 0.768D-02 0.952D-01
 Coeff:      0.716D-01-0.177D+00-0.292D+00 0.398D+00 0.913D+00
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=2.22D-05 MaxDP=2.66D-03 DE=-1.04D-06 OVMax= 6.91D-04

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  4.05D-06    CP:  8.92D-01  1.06D+00  7.56D-01  6.92D-01  7.38D-01
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  2.06D+00
                    CP:  1.40D+00
 E= -2747.59107361341     Delta-E=       -0.000000103054 Rises=F Damp=F
 DIIS: error= 1.84D-06 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2747.59107361341     IErMin=12 ErrMin= 1.84D-06
 ErrMax= 1.84D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.85D-09 BMatP= 4.27D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.661D-05 0.193D-02-0.615D-02-0.127D-01-0.832D-02 0.393D-01
 Coeff-Com:  0.102D+00 0.277D-01-0.271D+00 0.427D-01 0.397D+00 0.688D+00
 Coeff:     -0.661D-05 0.193D-02-0.615D-02-0.127D-01-0.832D-02 0.393D-01
 Coeff:      0.102D+00 0.277D-01-0.271D+00 0.427D-01 0.397D+00 0.688D+00
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=4.24D-06 MaxDP=5.50D-04 DE=-1.03D-07 OVMax= 9.43D-05

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  6.52D-07    CP:  8.92D-01  1.06D+00  7.57D-01  6.91D-01  7.41D-01
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  2.11D+00
                    CP:  1.47D+00  1.14D+00
 E= -2747.59107362242     Delta-E=       -0.000000009018 Rises=F Damp=F
 DIIS: error= 1.73D-06 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2747.59107362242     IErMin=13 ErrMin= 1.73D-06
 ErrMax= 1.73D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.80D-09 BMatP= 9.85D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.456D-05 0.188D-03-0.671D-04-0.609D-03-0.234D-02-0.121D-01
 Coeff-Com:  0.852D-02 0.418D-01-0.210D-02-0.691D-01-0.911D-01 0.156D+00
 Coeff-Com:  0.971D+00
 Coeff:     -0.456D-05 0.188D-03-0.671D-04-0.609D-03-0.234D-02-0.121D-01
 Coeff:      0.852D-02 0.418D-01-0.210D-02-0.691D-01-0.911D-01 0.156D+00
 Coeff:      0.971D+00
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=3.64D-06 MaxDP=5.07D-04 DE=-9.02D-09 OVMax= 5.19D-05

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  4.75D-07    CP:  8.92D-01  1.06D+00  7.58D-01  6.89D-01  7.43D-01
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  2.13D+00
                    CP:  1.50D+00  1.20D+00  1.78D+00
 E= -2747.59107362912     Delta-E=       -0.000000006698 Rises=F Damp=F
 DIIS: error= 1.49D-06 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -2747.59107362912     IErMin=14 ErrMin= 1.49D-06
 ErrMax= 1.49D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.62D-09 BMatP= 3.80D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.328D-05-0.119D-02 0.392D-02 0.784D-02 0.534D-02-0.288D-01
 Coeff-Com: -0.620D-01-0.728D-02 0.170D+00-0.411D-01-0.270D+00-0.412D+00
 Coeff-Com:  0.236D+00 0.140D+01
 Coeff:      0.328D-05-0.119D-02 0.392D-02 0.784D-02 0.534D-02-0.288D-01
 Coeff:     -0.620D-01-0.728D-02 0.170D+00-0.411D-01-0.270D+00-0.412D+00
 Coeff:      0.236D+00 0.140D+01
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=4.68D-06 MaxDP=6.45D-04 DE=-6.70D-09 OVMax= 8.68D-05

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  4.70D-07    CP:  8.92D-01  1.06D+00  7.59D-01  6.88D-01  7.48D-01
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  2.16D+00
                    CP:  1.53D+00  1.24D+00  2.86D+00  2.39D+00
 E= -2747.59107363742     Delta-E=       -0.000000008298 Rises=F Damp=F
 DIIS: error= 1.19D-06 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -2747.59107363742     IErMin=15 ErrMin= 1.19D-06
 ErrMax= 1.19D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.55D-09 BMatP= 2.62D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.553D-05-0.635D-03 0.150D-02 0.372D-02 0.380D-02 0.215D-02
 Coeff-Com: -0.336D-01-0.413D-01 0.657D-01 0.497D-01-0.152D-01-0.304D+00
 Coeff-Com: -0.860D+00 0.519D+00 0.161D+01
 Coeff:      0.553D-05-0.635D-03 0.150D-02 0.372D-02 0.380D-02 0.215D-02
 Coeff:     -0.336D-01-0.413D-01 0.657D-01 0.497D-01-0.152D-01-0.304D+00
 Coeff:     -0.860D+00 0.519D+00 0.161D+01
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=5.91D-06 MaxDP=7.43D-04 DE=-8.30D-09 OVMax= 1.32D-04

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  1.21D-06    CP:  8.92D-01  1.06D+00  7.61D-01  6.85D-01  7.52D-01
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  2.20D+00
                    CP:  1.59D+00  1.31D+00  3.00D+00  3.00D+00  2.65D+00
 E= -2747.59107364561     Delta-E=       -0.000000008192 Rises=F Damp=F
 DIIS: error= 5.98D-07 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -2747.59107364561     IErMin=16 ErrMin= 5.98D-07
 ErrMax= 5.98D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.18D-10 BMatP= 1.55D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.175D-05 0.712D-03-0.247D-02-0.440D-02-0.424D-02 0.211D-01
 Coeff-Com:  0.330D-01 0.380D-02-0.103D+00 0.319D-01 0.165D+00 0.225D+00
 Coeff-Com: -0.268D+00-0.795D+00 0.185D+00 0.151D+01
 Coeff:     -0.175D-05 0.712D-03-0.247D-02-0.440D-02-0.424D-02 0.211D-01
 Coeff:      0.330D-01 0.380D-02-0.103D+00 0.319D-01 0.165D+00 0.225D+00
 Coeff:     -0.268D+00-0.795D+00 0.185D+00 0.151D+01
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=4.19D-06 MaxDP=5.71D-04 DE=-8.19D-09 OVMax= 1.05D-04

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  9.02D-07    CP:  8.92D-01  1.06D+00  7.61D-01  6.85D-01  7.52D-01
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  2.23D+00
                    CP:  1.62D+00  1.40D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.02D+00
 E= -2747.59107364832     Delta-E=       -0.000000002705 Rises=F Damp=F
 DIIS: error= 1.39D-07 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -2747.59107364832     IErMin=17 ErrMin= 1.39D-07
 ErrMax= 1.39D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.37D-11 BMatP= 5.18D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.975D-06 0.163D-03-0.495D-03-0.890D-03-0.131D-02 0.231D-02
 Coeff-Com:  0.687D-02 0.722D-02-0.195D-01-0.334D-02 0.175D-01 0.615D-01
 Coeff-Com:  0.890D-01-0.136D+00-0.208D+00 0.128D+00 0.106D+01
 Coeff:     -0.975D-06 0.163D-03-0.495D-03-0.890D-03-0.131D-02 0.231D-02
 Coeff:      0.687D-02 0.722D-02-0.195D-01-0.334D-02 0.175D-01 0.615D-01
 Coeff:      0.890D-01-0.136D+00-0.208D+00 0.128D+00 0.106D+01
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=7.40D-07 MaxDP=9.96D-05 DE=-2.70D-09 OVMax= 1.83D-05

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  1.69D-07    CP:  8.92D-01  1.06D+00  7.61D-01  6.85D-01  7.52D-01
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  2.24D+00
                    CP:  1.62D+00  1.44D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.26D+00  1.49D+00
 E= -2747.59107364844     Delta-E=       -0.000000000124 Rises=F Damp=F
 DIIS: error= 7.94D-08 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=18 EnMin= -2747.59107364844     IErMin=18 ErrMin= 7.94D-08
 ErrMax= 7.94D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.67D-11 BMatP= 6.37D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.136D-06-0.127D-03 0.451D-03 0.846D-03 0.538D-03-0.419D-02
 Coeff-Com: -0.648D-02 0.157D-02 0.192D-01-0.864D-02-0.353D-01-0.386D-01
 Coeff-Com:  0.916D-01 0.161D+00-0.107D+00-0.344D+00 0.314D+00 0.955D+00
 Coeff:      0.136D-06-0.127D-03 0.451D-03 0.846D-03 0.538D-03-0.419D-02
 Coeff:     -0.648D-02 0.157D-02 0.192D-01-0.864D-02-0.353D-01-0.386D-01
 Coeff:      0.916D-01 0.161D+00-0.107D+00-0.344D+00 0.314D+00 0.955D+00
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=3.40D-07 MaxDP=4.35D-05 DE=-1.24D-10 OVMax= 5.04D-06

 Cycle  19  Pass 1  IDiag  1:
 RMSU=  3.90D-08    CP:  8.92D-01  1.06D+00  7.61D-01  6.85D-01  7.51D-01
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  2.24D+00
                    CP:  1.62D+00  1.45D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.36D+00  1.75D+00  1.68D+00
 E= -2747.59107364835     Delta-E=        0.000000000090 Rises=F Damp=F
 DIIS: error= 5.76D-08 at cycle  19 NSaved=  19.
 NSaved=19 IEnMin=18 EnMin= -2747.59107364844     IErMin=19 ErrMin= 5.76D-08
 ErrMax= 5.76D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.14D-12 BMatP= 1.67D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.172D-06-0.505D-04 0.165D-03 0.316D-03 0.254D-03-0.110D-02
 Coeff-Com: -0.253D-02-0.491D-03 0.669D-02-0.133D-02-0.991D-02-0.169D-01
 Coeff-Com:  0.727D-02 0.523D-01 0.669D-02-0.915D-01-0.788D-01 0.206D+00
 Coeff-Com:  0.923D+00
 Coeff:      0.172D-06-0.505D-04 0.165D-03 0.316D-03 0.254D-03-0.110D-02
 Coeff:     -0.253D-02-0.491D-03 0.669D-02-0.133D-02-0.991D-02-0.169D-01
 Coeff:      0.727D-02 0.523D-01 0.669D-02-0.915D-01-0.788D-01 0.206D+00
 Coeff:      0.923D+00
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=1.02D-07 MaxDP=1.42D-05 DE= 9.00D-11 OVMax= 1.02D-06

 Cycle  20  Pass 1  IDiag  1:
 RMSU=  1.77D-08    CP:  8.92D-01  1.06D+00  7.61D-01  6.85D-01  7.51D-01
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  2.24D+00
                    CP:  1.62D+00  1.45D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.38D+00  1.82D+00  1.93D+00  1.14D+00
 E= -2747.59107364841     Delta-E=       -0.000000000060 Rises=F Damp=F
 DIIS: error= 4.92D-08 at cycle  20 NSaved=  20.
 NSaved=20 IEnMin=18 EnMin= -2747.59107364844     IErMin=20 ErrMin= 4.92D-08
 ErrMax= 4.92D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.42D-12 BMatP= 3.14D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.696D-08 0.218D-04-0.794D-04-0.147D-03-0.949D-04 0.829D-03
 Coeff-Com:  0.105D-02-0.386D-03-0.347D-02 0.185D-02 0.675D-02 0.606D-02
 Coeff-Com: -0.206D-01-0.298D-01 0.281D-01 0.669D-01-0.980D-01-0.198D+00
 Coeff-Com:  0.212D+00 0.103D+01
 Coeff:     -0.696D-08 0.218D-04-0.794D-04-0.147D-03-0.949D-04 0.829D-03
 Coeff:      0.105D-02-0.386D-03-0.347D-02 0.185D-02 0.675D-02 0.606D-02
 Coeff:     -0.206D-01-0.298D-01 0.281D-01 0.669D-01-0.980D-01-0.198D+00
 Coeff:      0.212D+00 0.103D+01
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=4.26D-08 MaxDP=5.86D-06 DE=-6.00D-11 OVMax= 1.18D-06

 Cycle  21  Pass 1  IDiag  1:
 Restarting incremental Fock formation.
 E= -2747.59107364852     Delta-E=       -0.000000000109 Rises=F Damp=F
 DIIS: error= 4.30D-08 at cycle  21 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.59107364852     IErMin=20 ErrMin= 4.30D-08
 ErrMax= 4.30D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.70D-13 BMatP= 1.42D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.155D-04-0.507D-04-0.100D-03-0.597D-04 0.281D-03 0.838D-03
 Coeff-Com:  0.177D-03-0.208D-02 0.339D-03 0.301D-02 0.528D-02-0.943D-03
 Coeff-Com: -0.163D-01-0.563D-02 0.286D-01 0.471D-01-0.559D-01-0.405D+00
 Coeff-Com: -0.152D+00 0.155D+01
 Coeff:      0.155D-04-0.507D-04-0.100D-03-0.597D-04 0.281D-03 0.838D-03
 Coeff:      0.177D-03-0.208D-02 0.339D-03 0.301D-02 0.528D-02-0.943D-03
 Coeff:     -0.163D-01-0.563D-02 0.286D-01 0.471D-01-0.559D-01-0.405D+00
 Coeff:     -0.152D+00 0.155D+01
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=4.51D-08 MaxDP=5.96D-06 DE=-1.09D-10 OVMax= 1.71D-06

 Cycle  22  Pass 1  IDiag  1:
 RMSU=  2.62D-08    CP:  1.00D+00
 E= -2747.59107364849     Delta-E=        0.000000000032 Rises=F Damp=F
 DIIS: error= 3.35D-08 at cycle  22 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2747.59107364852     IErMin=20 ErrMin= 3.35D-08
 ErrMax= 3.35D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.19D-13 BMatP= 8.70D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.652D-05 0.813D-05-0.198D-04-0.271D-03-0.560D-04 0.545D-03
 Coeff-Com:  0.576D-03-0.101D-02-0.248D-02-0.777D-03 0.129D-01 0.127D-01
 Coeff-Com: -0.200D-01-0.366D-01 0.633D-01 0.131D+00-0.104D+00-0.755D+00
 Coeff-Com: -0.511D+00 0.221D+01
 Coeff:      0.652D-05 0.813D-05-0.198D-04-0.271D-03-0.560D-04 0.545D-03
 Coeff:      0.576D-03-0.101D-02-0.248D-02-0.777D-03 0.129D-01 0.127D-01
 Coeff:     -0.200D-01-0.366D-01 0.633D-01 0.131D+00-0.104D+00-0.755D+00
 Coeff:     -0.511D+00 0.221D+01
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=5.46D-08 MaxDP=5.84D-06 DE= 3.18D-11 OVMax= 3.03D-06

 Cycle  23  Pass 1  IDiag  1:
 RMSU=  1.61D-08    CP:  1.00D+00  2.01D+00
 E= -2747.59107364859     Delta-E=       -0.000000000103 Rises=F Damp=F
 DIIS: error= 1.82D-08 at cycle  23 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.59107364859     IErMin=20 ErrMin= 1.82D-08
 ErrMax= 1.82D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.81D-13 BMatP= 5.19D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.287D-05-0.580D-05 0.821D-04-0.620D-04-0.141D-03-0.383D-04
 Coeff-Com:  0.318D-03 0.415D-03-0.722D-03-0.449D-02-0.106D-03 0.871D-02
 Coeff-Com:  0.337D-02-0.420D-01-0.216D-01 0.226D+00 0.305D+00-0.654D+00
 Coeff-Com: -0.639D+00 0.182D+01
 Coeff:      0.287D-05-0.580D-05 0.821D-04-0.620D-04-0.141D-03-0.383D-04
 Coeff:      0.318D-03 0.415D-03-0.722D-03-0.449D-02-0.106D-03 0.871D-02
 Coeff:      0.337D-02-0.420D-01-0.216D-01 0.226D+00 0.305D+00-0.654D+00
 Coeff:     -0.639D+00 0.182D+01
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=4.63D-08 MaxDP=5.11D-06 DE=-1.03D-10 OVMax= 2.27D-06

 Cycle  24  Pass 1  IDiag  1:
 RMSU=  9.11D-09    CP:  1.00D+00  2.59D+00  1.97D+00
 E= -2747.59107364848     Delta-E=        0.000000000109 Rises=F Damp=F
 DIIS: error= 6.48D-09 at cycle  24 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2747.59107364859     IErMin=20 ErrMin= 6.48D-09
 ErrMax= 6.48D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.88D-14 BMatP= 1.81D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.273D-05 0.461D-04-0.115D-04-0.661D-04-0.899D-04 0.173D-03
 Coeff-Com:  0.420D-03-0.468D-04-0.280D-02-0.215D-02 0.484D-02 0.714D-02
 Coeff-Com: -0.184D-01-0.314D-01 0.497D-01 0.212D+00 0.851D-01-0.675D+00
 Coeff-Com:  0.217D+00 0.115D+01
 Coeff:     -0.273D-05 0.461D-04-0.115D-04-0.661D-04-0.899D-04 0.173D-03
 Coeff:      0.420D-03-0.468D-04-0.280D-02-0.215D-02 0.484D-02 0.714D-02
 Coeff:     -0.184D-01-0.314D-01 0.497D-01 0.212D+00 0.851D-01-0.675D+00
 Coeff:      0.217D+00 0.115D+01
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=1.08D-08 MaxDP=1.11D-06 DE= 1.09D-10 OVMax= 7.96D-07

 Cycle  25  Pass 1  IDiag  1:
 RMSU=  4.25D-09    CP:  1.00D+00  2.80D+00  2.16D+00  1.14D+00
 E= -2747.59107364853     Delta-E=       -0.000000000049 Rises=F Damp=F
 DIIS: error= 2.49D-09 at cycle  25 NSaved=  20.
 NSaved=20 IEnMin=18 EnMin= -2747.59107364859     IErMin=20 ErrMin= 2.49D-09
 ErrMax= 2.49D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.62D-14 BMatP= 4.88D-14
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.505D-05 0.127D-05 0.200D-04-0.379D-04-0.130D-04 0.724D-04
 Coeff-Com:  0.239D-03 0.862D-04-0.136D-02-0.757D-03 0.297D-02 0.913D-02
 Coeff-Com: -0.311D-02-0.578D-01-0.415D-01 0.219D+00 0.422D-01-0.533D+00
 Coeff-Com:  0.247D+00 0.112D+01
 Coeff:      0.505D-05 0.127D-05 0.200D-04-0.379D-04-0.130D-04 0.724D-04
 Coeff:      0.239D-03 0.862D-04-0.136D-02-0.757D-03 0.297D-02 0.913D-02
 Coeff:     -0.311D-02-0.578D-01-0.415D-01 0.219D+00 0.422D-01-0.533D+00
 Coeff:      0.247D+00 0.112D+01
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=6.44D-09 MaxDP=7.18D-07 DE=-4.91D-11 OVMax= 3.49D-07

 Error on total polarization charges =  0.01446
 SCF Done:  E(UBHandHLYP) =  -2747.59107365     A.U. after   25 cycles
            NFock= 25  Conv=0.64D-08     -V/T= 2.0031
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7530 S= 0.5015
 <L.S>= 0.000000000000E+00
 KE= 2.739193326627D+03 PE=-9.649438954884D+03 EE= 2.591623239908D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7530,   after     0.7500
 Leave Link  502 at Fri Jul  2 14:38:14 2021, MaxMem=  4294967296 cpu:      3657.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   383
 NBasis=   384 NAE=    71 NBE=    70 NFC=     0 NFV=     0
 NROrb=    383 NOA=    71 NOB=    70 NVA=   312 NVB=   313

 **** Warning!!: The largest alpha MO coefficient is  0.13282990D+03


 **** Warning!!: The largest beta MO coefficient is  0.13445496D+03

 Leave Link  801 at Fri Jul  2 14:38:14 2021, MaxMem=  4294967296 cpu:         0.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1101.exe)
 Using compressed storage, NAtomX=    28.
 Will process     29 centers per pass.
 Leave Link 1101 at Fri Jul  2 14:38:17 2021, MaxMem=  4294967296 cpu:        51.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Fri Jul  2 14:38:18 2021, MaxMem=  4294967296 cpu:         1.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    28.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966968.
 G2DrvN: will do    29 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     251
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Fri Jul  2 14:44:07 2021, MaxMem=  4294967296 cpu:      4690.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294966246 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 880000000 NMat=  87 IRICut=     217 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=   87 NMatS0=     87 NMatT0=    0 NMatD0=   87 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are    87 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
     84 vectors produced by pass  0 Test12= 5.06D-14 1.15D-09 XBig12= 1.15D+02 2.45D+00.
 AX will form    84 AO Fock derivatives at one time.
     84 vectors produced by pass  1 Test12= 5.06D-14 1.15D-09 XBig12= 1.10D+01 4.87D-01.
     84 vectors produced by pass  2 Test12= 5.06D-14 1.15D-09 XBig12= 2.50D-01 1.40D-01.
     84 vectors produced by pass  3 Test12= 5.06D-14 1.15D-09 XBig12= 3.21D-03 4.85D-03.
     84 vectors produced by pass  4 Test12= 5.06D-14 1.15D-09 XBig12= 3.84D-05 5.41D-04.
     84 vectors produced by pass  5 Test12= 5.06D-14 1.15D-09 XBig12= 3.54D-07 4.14D-05.
     79 vectors produced by pass  6 Test12= 5.06D-14 1.15D-09 XBig12= 3.91D-09 4.81D-06.
     29 vectors produced by pass  7 Test12= 5.06D-14 1.15D-09 XBig12= 3.96D-11 4.97D-07.
      4 vectors produced by pass  8 Test12= 5.06D-14 1.15D-09 XBig12= 3.19D-13 2.72D-08.
      3 vectors produced by pass  9 Test12= 5.06D-14 1.15D-09 XBig12= 4.70D-15 3.88D-09.
      2 vectors produced by pass 10 Test12= 5.06D-14 1.15D-09 XBig12= 1.90D-15 2.65D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 7.11D-15
 Solved reduced A of dimension   621 with    87 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      155.64 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Fri Jul  2 15:03:28 2021, MaxMem=  4294967296 cpu:     17936.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     251
 Leave Link  701 at Fri Jul  2 15:03:38 2021, MaxMem=  4294967296 cpu:       143.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Fri Jul  2 15:03:38 2021, MaxMem=  4294967296 cpu:         0.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Fri Jul  2 15:07:15 2021, MaxMem=  4294967296 cpu:      3450.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l716.exe)
 Dipole        = 1.64959471D+00-5.84837279D+00-2.26530352D+00
 Polarizability= 1.73244076D+02-8.13317937D+00 1.52876150D+02
                 5.15920690D+00 1.90146815D+00 1.40813122D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6          -0.000628087   -0.000256173    0.000322670
      2        6           0.000273672   -0.000344398   -0.000242023
      3        6          -0.000456993   -0.000023365    0.000351166
      4        1          -0.000100475    0.000239008    0.000112812
      5        1           0.000235958    0.000277400   -0.000986396
      6        1           0.000069094   -0.000291165    0.000244935
      7        7          -0.000245652   -0.000669372    0.001247359
      8        1           0.000141977   -0.000168776    0.000357036
      9        1           0.000271148   -0.000043431   -0.000649638
     10        1           0.000098811   -0.000315939    0.000551779
     11        8           0.000188123    0.000268593   -0.000352324
     12        1          -0.000473605   -0.000232064    0.000705995
     13        8          -0.000314671    0.000987142   -0.001535272
     14       29           0.000080022   -0.001129679    0.000048813
     15       17           0.000206783    0.001854296    0.000286206
     16        6           0.000263930   -0.000182153    0.000002324
     17        6           0.000064422    0.000388328    0.000169510
     18        6          -0.000007524   -0.000126773   -0.000108113
     19        1           0.000014084    0.000094952   -0.000032140
     20        1          -0.000013980    0.000032961   -0.000051767
     21        1           0.000019168   -0.000045131   -0.000000328
     22        7           0.000219380    0.000292795    0.000179439
     23        1           0.000068087    0.000067067   -0.000012791
     24        1           0.000022288   -0.000263914    0.000104410
     25        1          -0.000193740    0.000061426   -0.000039363
     26        8          -0.000094613   -0.000161794    0.000057525
     27        1           0.000042729    0.000042289   -0.000060867
     28        8           0.000249662   -0.000352133   -0.000670957
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.001854296 RMS     0.000439634
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Leave Link  716 at Fri Jul  2 15:07:16 2021, MaxMem=  4294967296 cpu:        11.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.002163597 RMS     0.000482579
 Search for a local minimum.
 Step number   5 out of a maximum of  162
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .48258D-03 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Second derivative matrix not updated -- analytic derivatives used.
 ITU=  0  1  0  0  0
     Eigenvalues ---   -0.00142   0.00031   0.00145   0.00226   0.00294
     Eigenvalues ---    0.00335   0.00431   0.01073   0.01286   0.01615
     Eigenvalues ---    0.01916   0.02165   0.02976   0.03209   0.03697
     Eigenvalues ---    0.03909   0.04019   0.04197   0.04531   0.04607
     Eigenvalues ---    0.04720   0.04760   0.04864   0.04924   0.04986
     Eigenvalues ---    0.05387   0.05477   0.05657   0.05753   0.05936
     Eigenvalues ---    0.06119   0.07230   0.08792   0.09579   0.09674
     Eigenvalues ---    0.10637   0.11749   0.13060   0.13393   0.13682
     Eigenvalues ---    0.13970   0.14327   0.15725   0.16005   0.16359
     Eigenvalues ---    0.16837   0.17783   0.17854   0.20128   0.21248
     Eigenvalues ---    0.24468   0.24818   0.25980   0.29956   0.30385
     Eigenvalues ---    0.31506   0.34056   0.34231   0.36006   0.36067
     Eigenvalues ---    0.36119   0.36192   0.36256   0.36330   0.36713
     Eigenvalues ---    0.36945   0.37266   0.46924   0.47339   0.47776
     Eigenvalues ---    0.48094   0.49608   0.51188   0.55222   0.55989
     Eigenvalues ---    0.73069   0.83103   0.89638
 Eigenvalue     1 is  -1.42D-03 should be greater than     0.000000 Eigenvector:
                          D4        D6        D1        D3        D5
   1                   -0.26448  -0.25512  -0.24783  -0.23848  -0.23577
                          D2        D9        D41       D40       D42
   1                   -0.21912   0.20727   0.20518   0.19861   0.19355
 Use linear search instead of GDIIS.
 RFO step:  Lambda=-1.57279547D-03 EMin=-1.42019268D-03
 I=     1 Eig=   -1.42D-03 Dot1= -2.49D-04
 I=     1 Stepn= -6.00D-01 RXN=   6.00D-01 EDone=F
 Mixed    1 eigenvectors in step.  Raw Step.Grad=  2.49D-04.
 RFO eigenvector is Hessian eigenvector with negative curvature.
 Taking step of  6.00D-01 in eigenvector direction(s).  Step.Grad= -2.19D-05.
 Quintic linear search produced a step of -0.67890.
 Iteration  1 RMS(Cart)=  0.24333281 RMS(Int)=  0.01700682
 Iteration  2 RMS(Cart)=  0.04078029 RMS(Int)=  0.00161930
 Iteration  3 RMS(Cart)=  0.00079175 RMS(Int)=  0.00156549
 Iteration  4 RMS(Cart)=  0.00000088 RMS(Int)=  0.00156549
 ITry= 1 IFail=0 DXMaxC= 9.42D-01 DCOld= 1.00D+10 DXMaxT= 5.05D-01 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.85904   0.00054   0.00138  -0.00349  -0.00102   2.85803
    R2        2.46046   0.00001  -0.00084  -0.00276  -0.00360   2.45685
    R3        2.30363   0.00059   0.00046   0.00015   0.00146   2.30509
    R4        2.88244  -0.00005  -0.00214  -0.00582  -0.00796   2.87448
    R5        2.77891   0.00050  -0.00117  -0.00090  -0.00176   2.77715
    R6        2.05641  -0.00008   0.00043  -0.00248  -0.00206   2.05435
    R7        2.04945  -0.00017  -0.00021  -0.00014  -0.00035   2.04910
    R8        2.04941   0.00037   0.00169   0.00214   0.00383   2.05324
    R9        2.05244  -0.00006  -0.00044   0.00076   0.00032   2.05276
   R10        1.90714   0.00012  -0.00012   0.00082   0.00070   1.90784
   R11        1.91298   0.00040   0.00027   0.00059   0.00086   1.91383
   R12        3.89883   0.00113  -0.00009   0.01021   0.00891   3.90774
   R13        1.81353   0.00034   0.00017  -0.00154  -0.00137   1.81216
   R14        3.81572   0.00097   0.00883  -0.00848   0.00003   3.81575
   R15        4.26701   0.00183   0.00349   0.00295   0.00644   4.27345
   R16        3.85762   0.00049   0.00157  -0.00411  -0.00254   3.85508
   R17        2.85949   0.00061   0.00061   0.00224   0.00285   2.86234
   R18        2.47673  -0.00002   0.00037   0.00046   0.00082   2.47755
   R19        2.29108  -0.00009  -0.00026  -0.00016  -0.00042   2.29066
   R20        2.87585  -0.00001   0.00014  -0.00110  -0.00096   2.87489
   R21        2.78351   0.00087   0.00037   0.00036   0.00073   2.78424
   R22        2.05559   0.00008   0.00018   0.00019   0.00037   2.05597
   R23        2.05336  -0.00009   0.00010   0.00005   0.00015   2.05350
   R24        2.04993  -0.00003  -0.00001   0.00019   0.00018   2.05011
   R25        2.04704   0.00000  -0.00004  -0.00015  -0.00018   2.04686
   R26        1.91052   0.00029   0.00019  -0.00016   0.00004   1.91056
   R27        1.90873  -0.00002   0.00016  -0.00013   0.00003   1.90876
   R28        1.81936   0.00002  -0.00001   0.00001   0.00000   1.81936
    A1        2.09748  -0.00050   0.00251  -0.00427   0.00004   2.09752
    A2        2.11390   0.00044  -0.00332   0.00093  -0.00606   2.10784
    A3        2.07166   0.00006   0.00064   0.00319   0.00559   2.07725
    A4        1.98314  -0.00075   0.01091   0.00106   0.01369   1.99683
    A5        1.86313   0.00026  -0.00264  -0.00307  -0.00848   1.85466
    A6        1.84744   0.00019  -0.00842  -0.01110  -0.01970   1.82775
    A7        1.96324   0.00073   0.01056   0.01468   0.02593   1.98917
    A8        1.91643  -0.00017  -0.00483   0.00102  -0.00430   1.91213
    A9        1.88428  -0.00026  -0.00773  -0.00446  -0.01168   1.87260
   A10        1.89873   0.00027   0.00033   0.00525   0.00555   1.90428
   A11        1.96597  -0.00151  -0.00776  -0.00378  -0.01154   1.95443
   A12        1.93499   0.00058   0.00753   0.00330   0.01080   1.94579
   A13        1.86813   0.00054  -0.00286  -0.00910  -0.01196   1.85618
   A14        1.90178  -0.00033  -0.00314   0.00099  -0.00221   1.89957
   A15        1.89223   0.00047   0.00552   0.00302   0.00855   1.90078
   A16        1.90931   0.00007  -0.00284   0.00041  -0.00141   1.90790
   A17        1.90918   0.00019   0.00470   0.00430   0.01043   1.91961
   A18        1.95267  -0.00050  -0.01861  -0.01528  -0.03986   1.91281
   A19        1.84374  -0.00002   0.00345   0.00351   0.00648   1.85022
   A20        2.00319   0.00010  -0.00676  -0.02037  -0.02529   1.97790
   A21        1.83961   0.00020   0.02251   0.03080   0.05459   1.89420
   A22        1.99169  -0.00039  -0.00298  -0.01334  -0.01631   1.97537
   A23        2.02407  -0.00065  -0.00727   0.00661  -0.00788   2.01619
   A24        1.37850   0.00042  -0.00056   0.00236   0.00498   1.38348
   A25        1.69286   0.00001   0.00028  -0.01998  -0.01232   1.68054
   A26        1.62988  -0.00016  -0.00223  -0.01831  -0.01330   1.61658
   A27        1.62069  -0.00027  -0.00263  -0.01181  -0.01452   1.60617
   A28        1.98346  -0.00058  -0.00087   0.00053  -0.00034   1.98312
   A29        2.15104   0.00118   0.00075  -0.00032   0.00043   2.15147
   A30        2.14793  -0.00060   0.00011  -0.00023  -0.00012   2.14781
   A31        1.98451  -0.00108  -0.00078   0.00490   0.00412   1.98863
   A32        1.89121   0.00157   0.00166   0.00119   0.00286   1.89407
   A33        1.82703   0.00003  -0.00040  -0.00231  -0.00271   1.82432
   A34        1.97471  -0.00058  -0.00051  -0.00458  -0.00509   1.96962
   A35        1.91098   0.00031  -0.00006   0.00000  -0.00006   1.91092
   A36        1.86606  -0.00017   0.00015   0.00076   0.00091   1.86697
   A37        1.93994  -0.00001  -0.00052  -0.00047  -0.00099   1.93895
   A38        1.90921  -0.00005   0.00015  -0.00159  -0.00144   1.90777
   A39        1.92874   0.00007   0.00015   0.00195   0.00210   1.93085
   A40        1.89638   0.00003   0.00063  -0.00114  -0.00051   1.89586
   A41        1.89544  -0.00003  -0.00031   0.00119   0.00088   1.89632
   A42        1.89324  -0.00001  -0.00009   0.00003  -0.00006   1.89319
   A43        1.95370   0.00216   0.00369   0.00927   0.01294   1.96664
   A44        1.94861  -0.00036   0.00010  -0.00341  -0.00331   1.94530
   A45        1.89893  -0.00103  -0.00320  -0.00784  -0.01103   1.88790
   A46        1.91184  -0.00081   0.00019  -0.00029  -0.00002   1.91182
   A47        1.90044  -0.00045  -0.00051   0.00193   0.00126   1.90170
   A48        1.84664   0.00037  -0.00059  -0.00017  -0.00072   1.84592
   A49        1.92110   0.00012   0.00031   0.00020   0.00050   1.92160
   A50        3.31355  -0.00026  -0.00235  -0.03179  -0.02684   3.28671
   A51        3.25057  -0.00043  -0.00486  -0.03012  -0.02782   3.22275
   A52        3.44152   0.00043  -0.05438  -0.10957  -0.16449   3.27703
   A53        3.25127  -0.00012   0.00993  -0.09768  -0.08915   3.16212
    D1       -0.86731   0.00081   0.09570   0.14870   0.24471  -0.62260
    D2       -3.04166   0.00019   0.07662   0.13147   0.20831  -2.83335
    D3        1.23704   0.00029   0.09034   0.14309   0.23397   1.47101
    D4        2.29254   0.00082   0.10408   0.15869   0.26315   2.55569
    D5        0.11818   0.00020   0.08500   0.14146   0.22676   0.34494
    D6       -1.88630   0.00029   0.09872   0.15307   0.25241  -1.63388
    D7       -0.03275   0.00064   0.04089   0.07133   0.11234   0.07959
    D8        3.09102   0.00064   0.03264   0.06157   0.09410  -3.09806
    D9        0.19145  -0.00016  -0.04049  -0.12436  -0.16397   0.02748
   D10       -2.93216  -0.00015  -0.03227  -0.11444  -0.14568  -3.07784
   D11       -3.09013  -0.00033  -0.00181   0.02638   0.02519  -3.06495
   D12        1.12477  -0.00025   0.00622   0.03657   0.04342   1.16818
   D13       -0.99914  -0.00021  -0.00086   0.03294   0.03273  -0.96641
   D14       -0.97074   0.00000   0.01148   0.03435   0.04509  -0.92565
   D15       -3.03903   0.00008   0.01951   0.04454   0.06332  -2.97571
   D16        1.12025   0.00012   0.01244   0.04091   0.05264   1.17288
   D17        1.12801   0.00003   0.00524   0.03906   0.04438   1.17239
   D18       -0.94027   0.00011   0.01327   0.04925   0.06261  -0.87766
   D19       -3.06418   0.00015   0.00619   0.04562   0.05192  -3.01226
   D20       -2.59382   0.00011  -0.05937  -0.04627  -0.10446  -2.69828
   D21        1.67755  -0.00001  -0.06453  -0.05309  -0.11730   1.56025
   D22       -0.35412  -0.00008  -0.08392  -0.08459  -0.16670  -0.52082
   D23        1.50288   0.00040  -0.07853  -0.05512  -0.13333   1.36956
   D24       -0.50893   0.00028  -0.08369  -0.06193  -0.14617  -0.65510
   D25       -2.54060   0.00021  -0.10309  -0.09343  -0.19557  -2.73617
   D26       -0.61433   0.00033  -0.07379  -0.06262  -0.13621  -0.75054
   D27       -2.62615   0.00021  -0.07895  -0.06944  -0.14905  -2.77520
   D28        1.62537   0.00014  -0.09834  -0.10094  -0.19845   1.42692
   D29        0.36082   0.00004   0.05555   0.02773   0.08228   0.44310
   D30       -2.64133  -0.00018   0.06008  -0.08443  -0.02534  -2.66666
   D31        2.54970  -0.00020   0.03128  -0.00144   0.02970   2.57940
   D32       -0.45245  -0.00043   0.03581  -0.11360  -0.07792  -0.53037
   D33       -1.71255  -0.00004   0.04651   0.01196   0.05901  -1.65354
   D34        1.56849  -0.00027   0.05104  -0.10021  -0.04861   1.51988
   D35       -0.30907   0.00008  -0.01089   0.05056   0.03957  -0.26951
   D36       -3.12937   0.00045  -0.06456  -0.07739  -0.14169   3.01213
   D37        1.81867   0.00013  -0.07470  -0.05642  -0.13122   1.68745
   D38       -0.28103  -0.00012  -0.07635  -0.08757  -0.16344  -0.44447
   D39       -2.33717   0.00027  -0.07798  -0.05315  -0.13016  -2.46733
   D40        2.15638   0.00013  -0.06497  -0.11917  -0.18450   1.97188
   D41        0.00585  -0.00014  -0.06804  -0.12311  -0.19162  -0.18576
   D42       -2.02574   0.00025  -0.06542  -0.11613  -0.18220  -2.20794
   D43       -1.28514  -0.00030  -0.01059  -0.00960  -0.02002  -1.30515
   D44        2.84752  -0.00057  -0.01366  -0.01354  -0.02713   2.82039
   D45        0.81593  -0.00018  -0.01104  -0.00656  -0.01771   0.79822
   D46       -0.71239   0.00001   0.00815   0.03559   0.04375  -0.66864
   D47       -2.92414   0.00033   0.00808   0.03706   0.04513  -2.87901
   D48        1.37249  -0.00017   0.00738   0.03678   0.04416   1.41664
   D49        2.46972  -0.00009   0.00841   0.03604   0.04446   2.51418
   D50        0.25797   0.00022   0.00834   0.03751   0.04584   0.30381
   D51       -1.72859  -0.00028   0.00765   0.03723   0.04487  -1.68372
   D52       -3.08346  -0.00003   0.00051  -0.00319  -0.00268  -3.08615
   D53        0.01770   0.00012   0.00026  -0.00364  -0.00338   0.01432
   D54       -1.07248  -0.00041   0.00087  -0.01574  -0.01487  -1.08735
   D55        3.11661  -0.00041   0.00032  -0.01300  -0.01268   3.10393
   D56        1.03334  -0.00041   0.00024  -0.01325  -0.01300   1.02035
   D57        1.09482   0.00038   0.00209  -0.01389  -0.01181   1.08301
   D58       -0.99928   0.00038   0.00153  -0.01115  -0.00962  -1.00890
   D59       -3.08254   0.00037   0.00145  -0.01139  -0.00994  -3.09249
   D60       -3.10894   0.00000   0.00190  -0.01587  -0.01397  -3.12291
   D61        1.08014   0.00000   0.00135  -0.01313  -0.01178   1.06836
   D62       -1.00312   0.00000   0.00127  -0.01337  -0.01210  -1.01522
   D63       -0.58621  -0.00087  -0.00761  -0.00132  -0.00900  -0.59521
   D64        1.58495  -0.00040  -0.00472   0.00062  -0.00407   1.58088
   D65       -2.68640  -0.00065  -0.00560   0.00133  -0.00424  -2.69065
   D66       -2.80362  -0.00026  -0.00752  -0.00531  -0.01289  -2.81651
   D67       -0.63246   0.00021  -0.00462  -0.00337  -0.00796  -0.64042
   D68        1.37938  -0.00004  -0.00551  -0.00266  -0.00813   1.37124
   D69        1.37443  -0.00019  -0.00723  -0.00306  -0.01035   1.36408
   D70       -2.73760   0.00028  -0.00433  -0.00111  -0.00542  -2.74302
   D71       -0.72577   0.00003  -0.00522  -0.00041  -0.00559  -0.73136
         Item               Value     Threshold  Converged?
 Maximum Force            0.002164     0.000450     NO 
 RMS     Force            0.000483     0.000300     NO 
 Maximum Displacement     0.942422     0.001800     NO 
 RMS     Displacement     0.258881     0.001200     NO 
 Predicted change in Energy=-1.151098D-03
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Fri Jul  2 15:07:16 2021, MaxMem=  4294967296 cpu:         0.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.416853   -0.617319   -0.580689
      2          6           0       -1.809940   -1.918325   -0.104870
      3          6           0       -2.816287   -2.916996    0.446207
      4          1           0       -2.285130   -3.780245    0.831517
      5          1           0       -3.484829   -3.288573   -0.325495
      6          1           0       -3.409103   -2.483849    1.246799
      7          7           0       -0.748673   -1.554531    0.844395
      8          1           0       -1.327161   -2.336082   -0.984769
      9          1           0       -0.059386   -2.291627    0.873222
     10          1           0       -1.128863   -1.490860    1.780920
     11          8           0       -3.584369   -0.611378   -1.152667
     12          1           0       -4.004887   -1.473169   -1.161265
     13          8           0       -1.806889    0.433195   -0.469884
     14         29           0        0.041510    0.285729    0.329414
     15         17           0        0.510903    2.456986   -0.094033
     16          6           0        2.368310   -0.755982   -1.134634
     17          6           0        2.947378   -0.110408    0.107213
     18          6           0        4.215147   -0.779383    0.616781
     19          1           0        4.023979   -1.808401    0.909051
     20          1           0        4.584715   -0.236833    1.480495
     21          1           0        4.983296   -0.773178   -0.146845
     22          7           0        1.890347   -0.032847    1.130662
     23          1           0        3.171996    0.910243   -0.195276
     24          1           0        1.908053   -0.868761    1.699085
     25          1           0        2.097177    0.730593    1.758855
     26          8           0        3.276884   -1.159418   -1.989398
     27          1           0        2.854447   -1.514973   -2.778094
     28          8           0        1.177649   -0.850809   -1.341220
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.512403   0.000000
     3  C    2.550015   1.521107   0.000000
     4  H    3.466378   2.137609   1.084339   0.000000
     5  H    2.888130   2.175203   1.086527   1.737727   0.000000
     6  H    2.794316   2.168905   1.086275   1.765338   1.767887
     7  N    2.385802   1.469604   2.507966   2.704565   3.444139
     8  H    2.074814   1.087115   2.145379   2.510419   2.448961
     9  H    3.236482   2.039720   2.859009   2.677996   3.763573
    10  H    2.828284   2.050072   2.581226   2.734887   3.635841
    11  O    1.300111   2.440203   2.908991   3.958122   2.803836
    12  H    1.895098   2.476273   2.466044   3.500192   2.065106
    13  O    1.219801   2.379683   3.616889   4.435700   4.085081
    14  Cu   2.772604   2.911069   4.293960   4.711423   5.063557
    15  Cl   4.273165   4.952754   6.343638   6.897644   7.002207
    16  C    4.819116   4.457492   5.835160   5.887820   6.428683
    17  C    5.431863   5.093684   6.419633   6.432065   7.187577
    18  C    6.741189   6.174111   7.351160   7.162743   8.153132
    19  H    6.717315   5.922392   6.944959   6.610525   7.752239
    20  H    7.308571   6.799442   7.939009   7.757043   8.814322
    21  H    7.414494   6.889207   8.110559   7.926516   8.835625
    22  N    4.671435   4.332861   5.562302   5.618460   6.450788
    23  H    5.806654   5.729629   7.135741   7.268783   7.871489
    24  H    4.895448   4.263720   5.299468   5.178050   6.248007
    25  H    5.259924   5.075017   6.258601   6.357062   7.187281
    26  O    5.890414   5.477515   6.793232   6.764783   7.281665
    27  H    5.781088   5.391227   6.672257   6.676526   7.024765
    28  O    3.681491   3.404973   4.838963   5.029237   5.358460
                    6          7          8          9         10
     6  H    0.000000
     7  N    2.846656   0.000000
     8  H    3.055522   2.071548   0.000000
     9  H    3.375961   1.009583   2.249747   0.000000
    10  H    2.543779   1.012757   2.898752   1.615216   0.000000
    11  O    3.048656   3.594296   2.845660   4.399201   3.925422
    12  H    2.678657   3.825208   2.818862   4.513977   4.114399
    13  O    3.744761   2.607337   2.857296   3.504619   3.037734
    14  Cu   4.518726   2.067886   3.236392   2.636033   2.575443
    15  Cl   6.447955   4.308068   5.210124   4.879563   4.667951
    16  C    6.483460   3.777542   4.021901   3.504769   4.612019
    17  C    6.880169   4.036052   4.941430   3.792771   4.617648
    18  C    7.837813   5.029133   5.975404   4.541396   5.515420
    19  H    7.471346   4.779837   5.700851   4.112015   5.235720
    20  H    8.306914   5.530460   6.740524   5.114551   5.857287
    21  H    8.677615   5.869288   6.554896   5.364221   6.449018
    22  N    5.839954   3.059722   4.486903   2.994965   3.415298
    23  H    7.543892   4.746332   5.603958   4.672846   5.307356
    24  H    5.575412   2.873842   4.452271   2.564647   3.101058
    25  H    6.396402   3.762564   5.353323   3.816926   3.916972
    26  O    7.545165   4.938786   4.857062   4.539514   5.808249
    27  H    7.508032   5.109449   4.623428   4.735581   6.054085
    28  O    5.513888   2.997142   2.933798   2.917185   3.934136
                   11         12         13         14         15
    11  O    0.000000
    12  H    0.958954   0.000000
    13  O    2.171810   2.990556   0.000000
    14  Cu   4.018502   4.657163   2.019209   0.000000
    15  Cl   5.225592   6.080909   3.099864   2.261414   0.000000
    16  C    5.954463   6.413479   4.391848   2.939830   3.854345
    17  C    6.670981   7.197231   4.819917   2.941151   3.545197
    18  C    7.999477   8.438705   6.238278   4.316978   4.969987
    19  H    7.973111   8.298269   6.397284   4.536675   5.616174
    20  H    8.591145   9.071311   6.716065   4.715801   5.131447
    21  H    8.628021   9.072291   6.904079   5.076353   5.517160
    22  N    5.959933   6.487005   4.055675   2.040022   3.098712
    23  H    6.991452   7.623742   5.009220   3.235006   3.079624
    24  H    6.193984   6.596194   4.494476   2.587051   4.028387
    25  H    6.523635   7.114693   4.505270   2.543024   2.988293
    26  O    6.933777   7.335423   5.539864   4.234736   4.931677
    27  H    6.702003   7.047435   5.554390   4.561990   5.335995
    28  O    4.771760   5.222872   3.363831   2.318092   3.597434
                   16         17         18         19         20
    16  C    0.000000
    17  C    1.514685   0.000000
    18  C    2.545351   1.521324   0.000000
    19  H    2.832927   2.164531   1.086667   0.000000
    20  H    3.467113   2.140739   1.084871   1.763746   0.000000
    21  H    2.795384   2.156102   1.083151   1.762637   1.759196
    22  N    2.425477   1.473356   2.495213   2.784616   2.724631
    23  H    2.074755   1.087971   2.145329   3.055558   2.473816
    24  H    2.873068   2.046791   2.549912   2.446266   2.758919
    25  H    3.264306   2.039128   2.840802   3.298670   2.683513
    26  O    1.311064   2.367441   2.795878   3.062733   3.821223
    27  H    1.874395   3.210364   3.730653   3.879297   4.771064
    28  O    1.212165   2.403766   3.614591   3.752639   4.466223
                   21         22         23         24         25
    21  H    0.000000
    22  N    3.427309   0.000000
    23  H    2.473269   2.071269   0.000000
    24  H    3.587995   1.011025   2.889811   0.000000
    25  H    3.771299   1.010072   2.237439   1.611606   0.000000
    26  O    2.540871   3.595333   2.741053   3.945008   4.360418
    27  H    3.464929   4.290054   3.557170   4.621513   5.118587
    28  O    3.989425   2.699482   2.896880   3.126863   3.599560
                   26         27         28
    26  O    0.000000
    27  H    0.962764   0.000000
    28  O    2.218594   2.305943   0.000000
 Stoichiometry    C6H14ClCuN2O4(1+,2)
 Framework group  C1[X(C6H14ClCuN2O4)]
 Deg. of freedom    78
 Full point group                 C1      NOp   1
 RotChk:  IX=0 Diff= 6.26D-02
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        2.664602    0.159977    0.468821
      2          6           0        2.317654   -1.196644   -0.102640
      3          6           0        3.495728   -1.942790   -0.710237
      4          1           0        3.139292   -2.862688   -1.160270
      5          1           0        4.224972   -2.232465    0.041317
      6          1           0        3.992484   -1.349037   -1.472264
      7          7           0        1.204072   -0.977426   -1.036243
      8          1           0        1.926118   -1.759795    0.740794
      9          1           0        0.669060   -1.829113   -1.123706
     10          1           0        1.562777   -0.776607   -1.961813
     11          8           0        3.810589    0.349512    1.052840
     12          1           0        4.388760   -0.414138    1.006472
     13          8           0        1.864038    1.079226    0.424179
     14         29           0        0.076477    0.636558   -0.403998
     15         17           0       -0.800059    2.642476    0.163428
     16          6           0       -2.003612   -0.931806    0.958377
     17          6           0       -2.698749   -0.323811   -0.242204
     18          6           0       -3.815681   -1.186015   -0.810971
     19          1           0       -3.431188   -2.136255   -1.171600
     20          1           0       -4.284555   -0.665211   -1.639140
     21          1           0       -4.568946   -1.380681   -0.057371
     22          7           0       -1.678666    0.026434   -1.245965
     23          1           0       -3.114439    0.611110    0.127666
     24          1           0       -1.536880   -0.755457   -1.871037
     25          1           0       -2.029689    0.778172   -1.822089
     26          8           0       -2.815828   -1.560794    1.772973
     27          1           0       -2.331146   -1.883148    2.539840
     28          8           0       -0.816416   -0.810882    1.171188
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.7499628      0.3474623      0.2912798
 Leave Link  202 at Fri Jul  2 15:07:16 2021, MaxMem=  4294967296 cpu:         0.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l301.exe)
 Standard basis: 6-31++G(d,p) (6D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   387 symmetry adapted cartesian basis functions of A   symmetry.
 There are   384 symmetry adapted basis functions of A   symmetry.
   384 basis functions,   669 primitive gaussians,   387 cartesian basis functions
    71 alpha electrons       70 beta electrons
       nuclear repulsion energy      1572.0196456949 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   28 NActive=   28 NUniq=   28 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   28.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      28
 GePol: Total number of spheres                      =      28
 GePol: Number of exposed spheres                    =      28 (100.00%)
 GePol: Number of points                             =    2151
 GePol: Average weight of points                     =       0.13
 GePol: Minimum weight of points                     =   0.74D-11
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     146
 GePol: Fraction of low-weight points (<1% of avg)   =       6.79%
 GePol: Cavity surface area                          =    289.331 Ang**2
 GePol: Cavity volume                                =    303.281 Ang**3
 Leave Link  301 at Fri Jul  2 15:07:16 2021, MaxMem=  4294967296 cpu:         0.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   384 RedAO= T EigKep=  1.81D-06  NBF=   384
 NBsUse=   383 1.00D-06 EigRej=  7.11D-07 NBFU=   383
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   384   384   384   384   384 MxSgAt=    28 MxSgA2=    28.
 Leave Link  302 at Fri Jul  2 15:07:16 2021, MaxMem=  4294967296 cpu:         6.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Fri Jul  2 15:07:16 2021, MaxMem=  4294967296 cpu:         1.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l401.exe)
 Lowest energy guess from the checkpoint file:  "/gpfs/scratch/acf6/Gau-24394.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999898    0.011100   -0.003241    0.008381 Ang=   1.64 deg.
 Guess basis will be translated and rotated to current coordinates.
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999889   -0.005912   -0.011927    0.006698 Ang=  -1.71 deg.
 Guess basis will be translated and rotated to current coordinates.
 CkInt1:  FT= 3.21D-01
 Max alpha theta=  3.880 degrees.
 Max  beta theta=  3.886 degrees.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7530 S= 0.5015
 Leave Link  401 at Fri Jul  2 15:07:20 2021, MaxMem=  4294967296 cpu:        44.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=      476945 IEndB=      476945 NGot=  4294967296 MDV=  4294657148
 LenX=  4294657148 LenY=  4294506938
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 880000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    13880403.
 Iteration    1 A*A^-1 deviation from unit magnitude is 5.33D-15 for   2147.
 Iteration    1 A*A^-1 deviation from orthogonality  is 4.26D-15 for   2132   1255.
 Iteration    1 A^-1*A deviation from unit magnitude is 6.00D-15 for   2112.
 Iteration    1 A^-1*A deviation from orthogonality  is 2.13D-12 for   1851   1839.
 E= -2747.52486643983    
 DIIS: error= 1.14D-02 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2747.52486643983     IErMin= 1 ErrMin= 1.14D-02
 ErrMax= 1.14D-02  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.09D-01 BMatP= 4.09D-01
 IDIUse=3 WtCom= 8.86D-01 WtEn= 1.14D-01
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=   104.407 Goal=   None    Shift=    0.000
 Gap=   234.956 Goal=   None    Shift=    0.000
 GapD=  104.407 DampG=2.000 DampE=0.250 DampFc=0.5000 IDamp=-1.
 Damping current iteration by 5.00D-01
 RMSDP=1.22D-02 MaxDP=1.96D+00              OVMax= 5.84D-02

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  5.41D-03    CP:  1.02D+00
 E= -2747.55390072053     Delta-E=       -0.029034280700 Rises=F Damp=T
 DIIS: error= 5.78D-03 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -2747.55390072053     IErMin= 2 ErrMin= 5.78D-03
 ErrMax= 5.78D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.14D-01 BMatP= 4.09D-01
 IDIUse=3 WtCom= 9.42D-01 WtEn= 5.78D-02
 Coeff-Com: -0.108D+01 0.208D+01
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:     -0.102D+01 0.202D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.307 Goal=   None    Shift=    0.000
 RMSDP=6.69D-03 MaxDP=1.06D+00 DE=-2.90D-02 OVMax= 2.02D-02

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  6.61D-04    CP:  1.04D+00  2.14D+00
 E= -2747.59005161909     Delta-E=       -0.036150898559 Rises=F Damp=F
 DIIS: error= 7.55D-04 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2747.59005161909     IErMin= 3 ErrMin= 7.55D-04
 ErrMax= 7.55D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.87D-03 BMatP= 1.14D-01
 IDIUse=3 WtCom= 9.92D-01 WtEn= 7.55D-03
 Coeff-Com: -0.352D+00 0.659D+00 0.694D+00
 Coeff-En:   0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.350D+00 0.654D+00 0.696D+00
 Gap=     0.332 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=1.18D-03 MaxDP=1.67D-01 DE=-3.62D-02 OVMax= 8.12D-03

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  3.34D-04    CP:  1.05D+00  2.21D+00  7.76D-01
 E= -2747.59042457875     Delta-E=       -0.000372959657 Rises=F Damp=F
 DIIS: error= 4.00D-04 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2747.59042457875     IErMin= 4 ErrMin= 4.00D-04
 ErrMax= 4.00D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.73D-04 BMatP= 1.87D-03
 IDIUse=3 WtCom= 9.96D-01 WtEn= 4.00D-03
 Coeff-Com:  0.117D+00-0.234D+00 0.336D+00 0.781D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:      0.117D+00-0.233D+00 0.335D+00 0.782D+00
 Gap=     0.332 Goal=   None    Shift=    0.000
 Gap=     0.306 Goal=   None    Shift=    0.000
 RMSDP=3.67D-04 MaxDP=4.03D-02 DE=-3.73D-04 OVMax= 4.81D-03

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  1.18D-04    CP:  1.05D+00  2.19D+00  1.03D+00  7.53D-01
 E= -2747.59056353871     Delta-E=       -0.000138959967 Rises=F Damp=F
 DIIS: error= 9.93D-05 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2747.59056353871     IErMin= 5 ErrMin= 9.93D-05
 ErrMax= 9.93D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.12D-05 BMatP= 5.73D-04
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.699D-01-0.138D+00 0.132D+00 0.367D+00 0.569D+00
 Coeff:      0.699D-01-0.138D+00 0.132D+00 0.367D+00 0.569D+00
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.305 Goal=   None    Shift=    0.000
 RMSDP=1.64D-04 MaxDP=1.85D-02 DE=-1.39D-04 OVMax= 1.16D-03

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  5.15D-05    CP:  1.05D+00  2.20D+00  9.90D-01  8.95D-01  4.83D-01
 E= -2747.59057602818     Delta-E=       -0.000012489470 Rises=F Damp=F
 DIIS: error= 9.25D-05 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2747.59057602818     IErMin= 6 ErrMin= 9.25D-05
 ErrMax= 9.25D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.47D-06 BMatP= 4.12D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.922D-02 0.189D-01-0.475D-01-0.938D-01 0.176D+00 0.955D+00
 Coeff:     -0.922D-02 0.189D-01-0.475D-01-0.938D-01 0.176D+00 0.955D+00
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.306 Goal=   None    Shift=    0.000
 RMSDP=8.01D-05 MaxDP=9.55D-03 DE=-1.25D-05 OVMax= 1.99D-03

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  2.59D-05    CP:  1.05D+00  2.19D+00  1.04D+00  8.53D-01  7.88D-01
                    CP:  1.12D+00
 E= -2747.59058505605     Delta-E=       -0.000009027865 Rises=F Damp=F
 DIIS: error= 7.87D-05 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2747.59058505605     IErMin= 7 ErrMin= 7.87D-05
 ErrMax= 7.87D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.45D-06 BMatP= 8.47D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.210D-01 0.418D-01-0.541D-01-0.131D+00-0.502D-01 0.473D+00
 Coeff-Com:  0.741D+00
 Coeff:     -0.210D-01 0.418D-01-0.541D-01-0.131D+00-0.502D-01 0.473D+00
 Coeff:      0.741D+00
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.305 Goal=   None    Shift=    0.000
 RMSDP=7.39D-05 MaxDP=9.64D-03 DE=-9.03D-06 OVMax= 1.59D-03

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  1.20D-05    CP:  1.05D+00  2.20D+00  1.02D+00  9.08D-01  7.02D-01
                    CP:  1.56D+00  1.21D+00
 E= -2747.59059034012     Delta-E=       -0.000005284074 Rises=F Damp=F
 DIIS: error= 7.01D-05 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2747.59059034012     IErMin= 8 ErrMin= 7.01D-05
 ErrMax= 7.01D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.57D-06 BMatP= 4.45D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.462D-02 0.895D-02-0.981D-03-0.108D-01-0.915D-01-0.226D+00
 Coeff-Com:  0.255D+00 0.107D+01
 Coeff:     -0.462D-02 0.895D-02-0.981D-03-0.108D-01-0.915D-01-0.226D+00
 Coeff:      0.255D+00 0.107D+01
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.305 Goal=   None    Shift=    0.000
 RMSDP=3.62D-05 MaxDP=5.33D-03 DE=-5.28D-06 OVMax= 2.10D-03

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  1.07D-05    CP:  1.05D+00  2.20D+00  1.03D+00  9.14D-01  7.42D-01
                    CP:  1.85D+00  1.81D+00  1.74D+00
 E= -2747.59059592565     Delta-E=       -0.000005585532 Rises=F Damp=F
 DIIS: error= 5.78D-05 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2747.59059592565     IErMin= 9 ErrMin= 5.78D-05
 ErrMax= 5.78D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.68D-06 BMatP= 2.57D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.246D-01-0.492D-01 0.671D-01 0.159D+00 0.290D-01-0.682D+00
 Coeff-Com: -0.786D+00 0.392D+00 0.185D+01
 Coeff:      0.246D-01-0.492D-01 0.671D-01 0.159D+00 0.290D-01-0.682D+00
 Coeff:     -0.786D+00 0.392D+00 0.185D+01
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.305 Goal=   None    Shift=    0.000
 RMSDP=9.05D-05 MaxDP=1.26D-02 DE=-5.59D-06 OVMax= 4.54D-03

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  1.33D-05    CP:  1.05D+00  2.21D+00  1.03D+00  9.59D-01  7.15D-01
                    CP:  2.49D+00  2.92D+00  3.00D+00  2.41D+00
 E= -2747.59060420638     Delta-E=       -0.000008280731 Rises=F Damp=F
 DIIS: error= 3.05D-05 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2747.59060420638     IErMin=10 ErrMin= 3.05D-05
 ErrMax= 3.05D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.44D-07 BMatP= 1.68D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.117D-01-0.231D-01 0.225D-01 0.594D-01 0.720D-01-0.726D-01
 Coeff-Com: -0.433D+00-0.610D+00 0.625D+00 0.135D+01
 Coeff:      0.117D-01-0.231D-01 0.225D-01 0.594D-01 0.720D-01-0.726D-01
 Coeff:     -0.433D+00-0.610D+00 0.625D+00 0.135D+01
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.305 Goal=   None    Shift=    0.000
 RMSDP=7.01D-05 MaxDP=9.36D-03 DE=-8.28D-06 OVMax= 3.81D-03

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  2.46D-05    CP:  1.05D+00  2.21D+00  1.03D+00  9.93D-01  7.04D-01
                    CP:  2.96D+00  3.00D+00  3.00D+00  3.00D+00  2.55D+00
 E= -2747.59060710923     Delta-E=       -0.000002902846 Rises=F Damp=F
 DIIS: error= 7.08D-06 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2747.59060710923     IErMin=11 ErrMin= 7.08D-06
 ErrMax= 7.08D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.25D-08 BMatP= 5.44D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.960D-03 0.196D-02-0.520D-02-0.104D-01 0.119D-01 0.974D-01
 Coeff-Com:  0.877D-02-0.205D+00-0.162D+00 0.356D+00 0.908D+00
 Coeff:     -0.960D-03 0.196D-02-0.520D-02-0.104D-01 0.119D-01 0.974D-01
 Coeff:      0.877D-02-0.205D+00-0.162D+00 0.356D+00 0.908D+00
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.305 Goal=   None    Shift=    0.000
 RMSDP=2.39D-05 MaxDP=3.52D-03 DE=-2.90D-06 OVMax= 7.08D-04

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  4.12D-06    CP:  1.05D+00  2.21D+00  1.03D+00  1.01D+00  6.91D-01
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  2.90D+00
                    CP:  1.16D+00
 E= -2747.59060724358     Delta-E=       -0.000000134347 Rises=F Damp=F
 DIIS: error= 3.98D-06 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2747.59060724358     IErMin=12 ErrMin= 3.98D-06
 ErrMax= 3.98D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.96D-08 BMatP= 6.25D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.181D-02 0.362D-02-0.478D-02-0.114D-01-0.386D-02 0.478D-01
 Coeff-Com:  0.560D-01-0.884D-02-0.142D+00-0.197D-01 0.379D+00 0.706D+00
 Coeff:     -0.181D-02 0.362D-02-0.478D-02-0.114D-01-0.386D-02 0.478D-01
 Coeff:      0.560D-01-0.884D-02-0.142D+00-0.197D-01 0.379D+00 0.706D+00
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.305 Goal=   None    Shift=    0.000
 RMSDP=1.89D-06 MaxDP=2.70D-04 DE=-1.34D-07 OVMax= 1.01D-04

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  1.17D-06    CP:  1.05D+00  2.21D+00  1.03D+00  1.01D+00  6.90D-01
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  2.95D+00
                    CP:  1.17D+00  1.18D+00
 E= -2747.59060726162     Delta-E=       -0.000000018042 Rises=F Damp=F
 DIIS: error= 3.67D-06 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2747.59060726162     IErMin=13 ErrMin= 3.67D-06
 ErrMax= 3.67D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.16D-09 BMatP= 1.96D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.994D-04 0.189D-03 0.317D-03 0.263D-03-0.247D-02-0.140D-01
 Coeff-Com:  0.967D-02 0.368D-01 0.146D-01-0.797D-01-0.124D+00 0.147D+00
 Coeff-Com:  0.101D+01
 Coeff:     -0.994D-04 0.189D-03 0.317D-03 0.263D-03-0.247D-02-0.140D-01
 Coeff:      0.967D-02 0.368D-01 0.146D-01-0.797D-01-0.124D+00 0.147D+00
 Coeff:      0.101D+01
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.305 Goal=   None    Shift=    0.000
 RMSDP=1.33D-06 MaxDP=2.12D-04 DE=-1.80D-08 OVMax= 8.32D-05

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  6.20D-07    CP:  1.05D+00  2.21D+00  1.03D+00  1.01D+00  6.91D-01
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  2.96D+00
                    CP:  1.17D+00  1.27D+00  1.77D+00
 E= -2747.59060727722     Delta-E=       -0.000000015599 Rises=F Damp=F
 DIIS: error= 3.28D-06 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -2747.59060727722     IErMin=14 ErrMin= 3.28D-06
 ErrMax= 3.28D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.60D-09 BMatP= 9.16D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.137D-02-0.274D-02 0.378D-02 0.886D-02 0.219D-02-0.417D-01
 Coeff-Com: -0.395D-01 0.185D-01 0.115D+00-0.127D-01-0.333D+00-0.486D+00
 Coeff-Com:  0.350D+00 0.142D+01
 Coeff:      0.137D-02-0.274D-02 0.378D-02 0.886D-02 0.219D-02-0.417D-01
 Coeff:     -0.395D-01 0.185D-01 0.115D+00-0.127D-01-0.333D+00-0.486D+00
 Coeff:      0.350D+00 0.142D+01
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.305 Goal=   None    Shift=    0.000
 RMSDP=2.31D-06 MaxDP=2.99D-04 DE=-1.56D-08 OVMax= 1.41D-04

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  6.43D-07    CP:  1.05D+00  2.21D+00  1.03D+00  1.01D+00  6.92D-01
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.18D+00  1.41D+00  2.65D+00  2.17D+00
 E= -2747.59060729930     Delta-E=       -0.000000022083 Rises=F Damp=F
 DIIS: error= 2.34D-06 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -2747.59060729930     IErMin=15 ErrMin= 2.34D-06
 ErrMax= 2.34D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.77D-09 BMatP= 6.60D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.555D-03-0.110D-02 0.926D-03 0.275D-02 0.254D-02 0.190D-02
 Coeff-Com: -0.257D-01-0.267D-01 0.235D-01 0.747D-01-0.333D-02-0.352D+00
 Coeff-Com: -0.936D+00 0.584D+00 0.165D+01
 Coeff:      0.555D-03-0.110D-02 0.926D-03 0.275D-02 0.254D-02 0.190D-02
 Coeff:     -0.257D-01-0.267D-01 0.235D-01 0.747D-01-0.333D-02-0.352D+00
 Coeff:     -0.936D+00 0.584D+00 0.165D+01
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.305 Goal=   None    Shift=    0.000
 RMSDP=4.44D-06 MaxDP=5.31D-04 DE=-2.21D-08 OVMax= 2.16D-04

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  1.42D-06    CP:  1.05D+00  2.21D+00  1.03D+00  1.01D+00  6.91D-01
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.19D+00  1.63D+00  3.00D+00  3.00D+00  2.65D+00
 E= -2747.59060731986     Delta-E=       -0.000000020564 Rises=F Damp=F
 DIIS: error= 1.00D-06 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -2747.59060731986     IErMin=16 ErrMin= 1.00D-06
 ErrMax= 1.00D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.35D-10 BMatP= 3.77D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.516D-03 0.103D-02-0.158D-02-0.351D-02-0.387D-03 0.210D-01
 Coeff-Com:  0.112D-01-0.171D-01-0.479D-01 0.288D-01 0.157D+00 0.116D+00
 Coeff-Com: -0.460D+00-0.492D+00 0.503D+00 0.118D+01
 Coeff:     -0.516D-03 0.103D-02-0.158D-02-0.351D-02-0.387D-03 0.210D-01
 Coeff:      0.112D-01-0.171D-01-0.479D-01 0.288D-01 0.157D+00 0.116D+00
 Coeff:     -0.460D+00-0.492D+00 0.503D+00 0.118D+01
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.305 Goal=   None    Shift=    0.000
 RMSDP=1.83D-06 MaxDP=2.66D-04 DE=-2.06D-08 OVMax= 1.28D-04

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  6.11D-07    CP:  1.05D+00  2.21D+00  1.03D+00  1.01D+00  6.92D-01
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.20D+00  1.75D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.73D+00
 E= -2747.59060732440     Delta-E=       -0.000000004536 Rises=F Damp=F
 DIIS: error= 2.17D-07 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -2747.59060732440     IErMin=17 ErrMin= 2.17D-07
 ErrMax= 2.17D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.24D-10 BMatP= 9.35D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.217D-03 0.432D-03-0.545D-03-0.130D-02-0.435D-03 0.472D-02
 Coeff-Com:  0.685D-02-0.289D-03-0.153D-01-0.434D-02 0.403D-01 0.854D-01
 Coeff-Com:  0.354D-01-0.219D+00-0.144D+00 0.299D+00 0.913D+00
 Coeff:     -0.217D-03 0.432D-03-0.545D-03-0.130D-02-0.435D-03 0.472D-02
 Coeff:      0.685D-02-0.289D-03-0.153D-01-0.434D-02 0.403D-01 0.854D-01
 Coeff:      0.354D-01-0.219D+00-0.144D+00 0.299D+00 0.913D+00
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.305 Goal=   None    Shift=    0.000
 RMSDP=3.62D-07 MaxDP=6.21D-05 DE=-4.54D-09 OVMax= 2.42D-05

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  1.26D-07    CP:  1.05D+00  2.21D+00  1.03D+00  1.01D+00  6.93D-01
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.20D+00  1.75D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.87D+00  1.25D+00
 E= -2747.59060732465     Delta-E=       -0.000000000250 Rises=F Damp=F
 DIIS: error= 1.20D-07 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=18 EnMin= -2747.59060732465     IErMin=18 ErrMin= 1.20D-07
 ErrMax= 1.20D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.34D-11 BMatP= 1.24D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.737D-04-0.148D-03 0.233D-03 0.521D-03-0.188D-04-0.323D-02
 Coeff-Com: -0.164D-02 0.341D-02 0.721D-02-0.596D-02-0.253D-01-0.122D-01
 Coeff-Com:  0.897D-01 0.690D-01-0.106D+00-0.197D+00 0.784D-01 0.110D+01
 Coeff:      0.737D-04-0.148D-03 0.233D-03 0.521D-03-0.188D-04-0.323D-02
 Coeff:     -0.164D-02 0.341D-02 0.721D-02-0.596D-02-0.253D-01-0.122D-01
 Coeff:      0.897D-01 0.690D-01-0.106D+00-0.197D+00 0.784D-01 0.110D+01
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.305 Goal=   None    Shift=    0.000
 RMSDP=1.34D-07 MaxDP=1.18D-05 DE=-2.50D-10 OVMax= 6.09D-06

 Cycle  19  Pass 1  IDiag  1:
 RMSU=  4.81D-08    CP:  1.05D+00  2.21D+00  1.03D+00  1.01D+00  6.92D-01
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.20D+00  1.76D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.89D+00  1.30D+00  1.35D+00
 E= -2747.59060732468     Delta-E=       -0.000000000026 Rises=F Damp=F
 DIIS: error= 1.07D-07 at cycle  19 NSaved=  19.
 NSaved=19 IEnMin=19 EnMin= -2747.59060732468     IErMin=19 ErrMin= 1.07D-07
 ErrMax= 1.07D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.73D-12 BMatP= 2.34D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.444D-04-0.886D-04 0.119D-03 0.277D-03 0.587D-04-0.118D-02
 Coeff-Com: -0.131D-02 0.571D-03 0.337D-02-0.261D-03-0.973D-02-0.141D-01
 Coeff-Com:  0.903D-02 0.428D-01 0.319D-02-0.746D-01-0.120D+00 0.189D+00
 Coeff-Com:  0.973D+00
 Coeff:      0.444D-04-0.886D-04 0.119D-03 0.277D-03 0.587D-04-0.118D-02
 Coeff:     -0.131D-02 0.571D-03 0.337D-02-0.261D-03-0.973D-02-0.141D-01
 Coeff:      0.903D-02 0.428D-01 0.319D-02-0.746D-01-0.120D+00 0.189D+00
 Coeff:      0.973D+00
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.305 Goal=   None    Shift=    0.000
 RMSDP=1.39D-07 MaxDP=1.91D-05 DE=-2.64D-11 OVMax= 1.83D-06

 Cycle  20  Pass 1  IDiag  1:
 RMSU=  4.48D-08    CP:  1.05D+00  2.21D+00  1.03D+00  1.01D+00  6.93D-01
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.20D+00  1.76D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.89D+00  1.30D+00  1.23D+00  1.47D+00
 E= -2747.59060732452     Delta-E=        0.000000000154 Rises=F Damp=F
 DIIS: error= 9.60D-08 at cycle  20 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2747.59060732468     IErMin=20 ErrMin= 9.60D-08
 ErrMax= 9.60D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.83D-12 BMatP= 7.73D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.104D-04 0.208D-04-0.380D-04-0.824D-04 0.151D-04 0.666D-03
 Coeff-Com:  0.112D-03-0.839D-03-0.128D-02 0.171D-02 0.509D-02-0.153D-03
 Coeff-Com: -0.250D-01-0.912D-02 0.325D-01 0.409D-01-0.584D-01-0.286D+00
 Coeff-Com:  0.261D+00 0.104D+01
 Coeff:     -0.104D-04 0.208D-04-0.380D-04-0.824D-04 0.151D-04 0.666D-03
 Coeff:      0.112D-03-0.839D-03-0.128D-02 0.171D-02 0.509D-02-0.153D-03
 Coeff:     -0.250D-01-0.912D-02 0.325D-01 0.409D-01-0.584D-01-0.286D+00
 Coeff:      0.261D+00 0.104D+01
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.305 Goal=   None    Shift=    0.000
 RMSDP=1.39D-07 MaxDP=1.96D-05 DE= 1.54D-10 OVMax= 1.47D-06

 Cycle  21  Pass 1  IDiag  1:
 Restarting incremental Fock formation.
 E= -2747.59060732454     Delta-E=       -0.000000000012 Rises=F Damp=F
 DIIS: error= 8.09D-08 at cycle  21 NSaved=  20.
 NSaved=20 IEnMin=18 EnMin= -2747.59060732468     IErMin=20 ErrMin= 8.09D-08
 ErrMax= 8.09D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.19D-12 BMatP= 4.83D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.185D-06-0.464D-05-0.442D-05 0.214D-04 0.725D-04 0.525D-04
 Coeff-Com: -0.135D-03-0.302D-03 0.118D-03 0.197D-02 0.318D-02-0.516D-03
 Coeff-Com: -0.128D-01-0.488D-02 0.274D-01 0.632D-01-0.669D-01-0.628D+00
 Coeff-Com: -0.237D-01 0.164D+01
 Coeff:      0.185D-06-0.464D-05-0.442D-05 0.214D-04 0.725D-04 0.525D-04
 Coeff:     -0.135D-03-0.302D-03 0.118D-03 0.197D-02 0.318D-02-0.516D-03
 Coeff:     -0.128D-01-0.488D-02 0.274D-01 0.632D-01-0.669D-01-0.628D+00
 Coeff:     -0.237D-01 0.164D+01
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.305 Goal=   None    Shift=    0.000
 RMSDP=1.17D-07 MaxDP=1.43D-05 DE=-1.18D-11 OVMax= 2.27D-06

 Cycle  22  Pass 1  IDiag  1:
 RMSU=  8.20D-08    CP:  1.00D+00
 E= -2747.59060732464     Delta-E=       -0.000000000106 Rises=F Damp=F
 DIIS: error= 5.73D-08 at cycle  22 NSaved=  20.
 NSaved=20 IEnMin=17 EnMin= -2747.59060732468     IErMin=20 ErrMin= 5.73D-08
 ErrMax= 5.73D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.71D-12 BMatP= 3.19D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.885D-05 0.154D-04-0.304D-04-0.411D-03 0.207D-03 0.772D-03
 Coeff-Com:  0.625D-03-0.190D-02-0.349D-02 0.264D-02 0.249D-01 0.307D-02
 Coeff-Com: -0.352D-01-0.325D-01 0.735D-01 0.292D+00-0.364D+00-0.112D+01
 Coeff-Com:  0.882D-01 0.208D+01
 Coeff:      0.885D-05 0.154D-04-0.304D-04-0.411D-03 0.207D-03 0.772D-03
 Coeff:      0.625D-03-0.190D-02-0.349D-02 0.264D-02 0.249D-01 0.307D-02
 Coeff:     -0.352D-01-0.325D-01 0.735D-01 0.292D+00-0.364D+00-0.112D+01
 Coeff:      0.882D-01 0.208D+01
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.305 Goal=   None    Shift=    0.000
 RMSDP=3.35D-07 MaxDP=4.36D-05 DE=-1.06D-10 OVMax= 3.93D-06

 Cycle  23  Pass 1  IDiag  1:
 RMSU=  5.80D-08    CP:  1.00D+00  2.67D+00
 E= -2747.59060732465     Delta-E=       -0.000000000006 Rises=F Damp=F
 DIIS: error= 1.74D-08 at cycle  23 NSaved=  20.
 NSaved=20 IEnMin=16 EnMin= -2747.59060732468     IErMin=20 ErrMin= 1.74D-08
 ErrMax= 1.74D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.38D-13 BMatP= 1.71D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.667D-06-0.124D-04-0.219D-04-0.123D-04 0.968D-04 0.107D-03
 Coeff-Com: -0.183D-03-0.772D-03-0.307D-03 0.323D-02 0.353D-02-0.340D-02
 Coeff-Com: -0.119D-01-0.749D-02 0.645D-01 0.122D+00-0.167D+00-0.469D+00
 Coeff-Com:  0.341D+00 0.113D+01
 Coeff:      0.667D-06-0.124D-04-0.219D-04-0.123D-04 0.968D-04 0.107D-03
 Coeff:     -0.183D-03-0.772D-03-0.307D-03 0.323D-02 0.353D-02-0.340D-02
 Coeff:     -0.119D-01-0.749D-02 0.645D-01 0.122D+00-0.167D+00-0.469D+00
 Coeff:      0.341D+00 0.113D+01
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.305 Goal=   None    Shift=    0.000
 RMSDP=1.45D-07 MaxDP=1.88D-05 DE=-6.37D-12 OVMax= 1.38D-06

 Cycle  24  Pass 1  IDiag  1:
 RMSU=  1.82D-08    CP:  1.00D+00  3.00D+00  1.53D+00
 E= -2747.59060732470     Delta-E=       -0.000000000055 Rises=F Damp=F
 DIIS: error= 5.74D-09 at cycle  24 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.59060732470     IErMin=20 ErrMin= 5.74D-09
 ErrMax= 5.74D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.34D-14 BMatP= 3.38D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.555D-05 0.707D-04-0.746D-04-0.771D-04-0.956D-04 0.335D-03
 Coeff-Com:  0.432D-03-0.766D-03-0.449D-02 0.503D-03 0.703D-02 0.386D-02
 Coeff-Com: -0.203D-01-0.536D-01 0.128D+00 0.241D+00-0.150D+00-0.451D+00
 Coeff-Com:  0.286D+00 0.101D+01
 Coeff:     -0.555D-05 0.707D-04-0.746D-04-0.771D-04-0.956D-04 0.335D-03
 Coeff:      0.432D-03-0.766D-03-0.449D-02 0.503D-03 0.703D-02 0.386D-02
 Coeff:     -0.203D-01-0.536D-01 0.128D+00 0.241D+00-0.150D+00-0.451D+00
 Coeff:      0.286D+00 0.101D+01
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.305 Goal=   None    Shift=    0.000
 RMSDP=3.05D-08 MaxDP=3.71D-06 DE=-5.46D-11 OVMax= 4.89D-07

 Cycle  25  Pass 1  IDiag  1:
 RMSU=  5.83D-09    CP:  1.00D+00  3.00D+00  1.60D+00  1.68D+00
 E= -2747.59060732471     Delta-E=       -0.000000000004 Rises=F Damp=F
 DIIS: error= 2.98D-09 at cycle  25 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.59060732471     IErMin=20 ErrMin= 2.98D-09
 ErrMax= 2.98D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.39D-14 BMatP= 9.34D-14
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.134D-04-0.818D-05-0.210D-04-0.440D-04 0.857D-04 0.246D-03
 Coeff-Com: -0.124D-03-0.162D-02-0.605D-03 0.213D-02 0.340D-02-0.217D-02
 Coeff-Com: -0.233D-01 0.401D-03 0.781D-01 0.615D-01-0.155D+00-0.149D+00
 Coeff-Com:  0.210D+00 0.976D+00
 Coeff:      0.134D-04-0.818D-05-0.210D-04-0.440D-04 0.857D-04 0.246D-03
 Coeff:     -0.124D-03-0.162D-02-0.605D-03 0.213D-02 0.340D-02-0.217D-02
 Coeff:     -0.233D-01 0.401D-03 0.781D-01 0.615D-01-0.155D+00-0.149D+00
 Coeff:      0.210D+00 0.976D+00
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.305 Goal=   None    Shift=    0.000
 RMSDP=6.81D-09 MaxDP=7.85D-07 DE=-3.64D-12 OVMax= 1.56D-07

 Error on total polarization charges =  0.01444
 SCF Done:  E(UBHandHLYP) =  -2747.59060732     A.U. after   25 cycles
            NFock= 25  Conv=0.68D-08     -V/T= 2.0031
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7531 S= 0.5015
 <L.S>= 0.000000000000E+00
 KE= 2.739201624616D+03 PE=-9.651214823695D+03 EE= 2.592402946060D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7531,   after     0.7500
 Leave Link  502 at Fri Jul  2 15:11:18 2021, MaxMem=  4294967296 cpu:      3763.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   383
 NBasis=   384 NAE=    71 NBE=    70 NFC=     0 NFV=     0
 NROrb=    383 NOA=    71 NOB=    70 NVA=   312 NVB=   313

 **** Warning!!: The largest alpha MO coefficient is  0.10835409D+03


 **** Warning!!: The largest beta MO coefficient is  0.10550327D+03

 Leave Link  801 at Fri Jul  2 15:11:18 2021, MaxMem=  4294967296 cpu:         0.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1101.exe)
 Using compressed storage, NAtomX=    28.
 Will process     29 centers per pass.
 Leave Link 1101 at Fri Jul  2 15:11:20 2021, MaxMem=  4294967296 cpu:        30.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Fri Jul  2 15:11:20 2021, MaxMem=  4294967296 cpu:         1.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    28.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966968.
 G2DrvN: will do    29 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     256
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Fri Jul  2 15:15:52 2021, MaxMem=  4294967296 cpu:      4281.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294966246 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 880000000 NMat=  87 IRICut=     217 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=   87 NMatS0=     87 NMatT0=    0 NMatD0=   87 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are    87 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
     84 vectors produced by pass  0 Test12= 5.06D-14 1.15D-09 XBig12= 1.16D+02 2.51D+00.
 AX will form    84 AO Fock derivatives at one time.
     84 vectors produced by pass  1 Test12= 5.06D-14 1.15D-09 XBig12= 1.10D+01 4.72D-01.
     84 vectors produced by pass  2 Test12= 5.06D-14 1.15D-09 XBig12= 2.44D-01 1.35D-01.
     84 vectors produced by pass  3 Test12= 5.06D-14 1.15D-09 XBig12= 3.43D-03 4.62D-03.
     84 vectors produced by pass  4 Test12= 5.06D-14 1.15D-09 XBig12= 3.81D-05 5.14D-04.
     84 vectors produced by pass  5 Test12= 5.06D-14 1.15D-09 XBig12= 3.62D-07 4.15D-05.
     82 vectors produced by pass  6 Test12= 5.06D-14 1.15D-09 XBig12= 3.67D-09 4.36D-06.
     27 vectors produced by pass  7 Test12= 5.06D-14 1.15D-09 XBig12= 3.61D-11 4.20D-07.
      5 vectors produced by pass  8 Test12= 5.06D-14 1.15D-09 XBig12= 2.89D-13 2.55D-08.
      3 vectors produced by pass  9 Test12= 5.06D-14 1.15D-09 XBig12= 5.04D-15 4.89D-09.
      1 vectors produced by pass 10 Test12= 5.06D-14 1.15D-09 XBig12= 3.78D-15 4.32D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 2.31D-14
 Solved reduced A of dimension   622 with    87 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      155.49 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Fri Jul  2 15:34:03 2021, MaxMem=  4294967296 cpu:     17388.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     256
 Leave Link  701 at Fri Jul  2 15:34:13 2021, MaxMem=  4294967296 cpu:       148.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Fri Jul  2 15:34:13 2021, MaxMem=  4294967296 cpu:         0.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Fri Jul  2 15:40:50 2021, MaxMem=  4294967296 cpu:      3468.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l716.exe)
 Dipole        = 1.41930694D+00-5.87379025D+00-2.35949681D+00
 Polarizability= 1.73648511D+02-7.41055895D+00 1.56408413D+02
                 5.09921629D+00 1.98860066D+00 1.36424454D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6          -0.000468349    0.000004650   -0.000353902
      2        6          -0.000443996    0.000241474    0.001048025
      3        6          -0.000510877   -0.000861949    0.000962412
      4        1           0.000118304    0.000217873    0.000335239
      5        1           0.000328603    0.000344576   -0.000298376
      6        1           0.000483310   -0.000554307    0.000381418
      7        7          -0.000662179    0.000324689    0.001675332
      8        1           0.000864856   -0.000673120   -0.000553212
      9        1          -0.000157764    0.000478997   -0.000394276
     10        1          -0.000276492   -0.000244043   -0.000024548
     11        8           0.000223040    0.001155777    0.000043490
     12        1          -0.000976597   -0.000439456   -0.001029543
     13        8          -0.000154382    0.000496992   -0.000585283
     14       29           0.000967623   -0.001281794   -0.001265866
     15       17          -0.000165692    0.001270591    0.000646343
     16        6           0.000359905   -0.000041472    0.000038003
     17        6           0.000016182    0.000041928    0.000078704
     18        6           0.000044995   -0.000137127   -0.000072316
     19        1           0.000137787   -0.000014171   -0.000203245
     20        1          -0.000026827   -0.000059357   -0.000037616
     21        1           0.000007079   -0.000046482   -0.000016388
     22        7          -0.000232550   -0.000457922    0.000014602
     23        1          -0.000063251    0.000062075    0.000150839
     24        1           0.000164793   -0.000273884    0.000063671
     25        1          -0.000038637    0.000306246   -0.000202662
     26        8          -0.000035615    0.000088376    0.000113838
     27        1          -0.000024010    0.000175634   -0.000062337
     28        8           0.000520739   -0.000124793   -0.000452344
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.001675332 RMS     0.000511523
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Leave Link  716 at Fri Jul  2 15:40:50 2021, MaxMem=  4294967296 cpu:         2.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.002342830 RMS     0.000633026
 Search for a local minimum.
 Step number   6 out of a maximum of  162
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .63303D-03 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Second derivative matrix not updated -- analytic derivatives used.
 ITU=  0  0  1  0  0  0
 Use linear search instead of GDIIS.
 Energy rises -- skip Quadratic/GDIIS search.
 Quintic linear search produced a step of -0.92665.
 Iteration  1 RMS(Cart)=  0.13236543 RMS(Int)=  0.00438554
 Iteration  2 RMS(Cart)=  0.00949626 RMS(Int)=  0.00005863
 Iteration  3 RMS(Cart)=  0.00003356 RMS(Int)=  0.00005598
 Iteration  4 RMS(Cart)=  0.00000000 RMS(Int)=  0.00005598
 ITry= 1 IFail=0 DXMaxC= 6.10D-01 DCOld= 1.00D+10 DXMaxT= 5.05D-01 DXLimC= 3.00D+00 Rises=T
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.85803   0.00201   0.00283   0.00000   0.00276   2.86078
    R2        2.45685   0.00111   0.00219   0.00000   0.00219   2.45905
    R3        2.30509   0.00073  -0.00072   0.00000  -0.00074   2.30435
    R4        2.87448   0.00078   0.00446   0.00000   0.00446   2.87893
    R5        2.77715  -0.00014   0.00004   0.00000  -0.00001   2.77714
    R6        2.05435   0.00109   0.00249   0.00000   0.00249   2.05684
    R7        2.04910   0.00001   0.00004   0.00000   0.00004   2.04914
    R8        2.05324  -0.00010  -0.00125   0.00000  -0.00125   2.05199
    R9        2.05276  -0.00021  -0.00089   0.00000  -0.00089   2.05187
   R10        1.90784  -0.00047  -0.00082   0.00000  -0.00082   1.90702
   R11        1.91383   0.00006  -0.00043   0.00000  -0.00043   1.91341
   R12        3.90774   0.00021  -0.00837   0.00000  -0.00833   3.89941
   R13        1.81216   0.00083   0.00150   0.00000   0.00150   1.81366
   R14        3.81575   0.00062   0.01201   0.00000   0.01207   3.82782
   R15        4.27345   0.00106  -0.00120   0.00000  -0.00120   4.27225
   R16        3.85508   0.00059   0.00450   0.00000   0.00450   3.85958
   R17        2.86234  -0.00007  -0.00181   0.00000  -0.00181   2.86053
   R18        2.47755  -0.00016  -0.00026   0.00000  -0.00026   2.47729
   R19        2.29066  -0.00043   0.00003   0.00000   0.00003   2.29069
   R20        2.87489   0.00013   0.00108   0.00000   0.00108   2.87597
   R21        2.78424   0.00098  -0.00017   0.00000  -0.00017   2.78407
   R22        2.05597   0.00000  -0.00010   0.00000  -0.00010   2.05587
   R23        2.05350  -0.00007   0.00000   0.00000   0.00000   2.05350
   R24        2.05011  -0.00007  -0.00018   0.00000  -0.00018   2.04993
   R25        2.04686   0.00002   0.00012   0.00000   0.00012   2.04698
   R26        1.91056   0.00027   0.00023   0.00000   0.00023   1.91079
   R27        1.90876   0.00010   0.00019   0.00000   0.00019   1.90895
   R28        1.81936  -0.00001  -0.00002   0.00000  -0.00002   1.81934
    A1        2.09752   0.00234   0.00338   0.00000   0.00335   2.10087
    A2        2.10784  -0.00083   0.00109   0.00000   0.00116   2.10899
    A3        2.07725  -0.00151  -0.00431   0.00000  -0.00434   2.07291
    A4        1.99683   0.00117   0.00220   0.00000   0.00218   1.99901
    A5        1.85466  -0.00004   0.00425   0.00000   0.00426   1.85892
    A6        1.82775  -0.00023   0.00676   0.00000   0.00677   1.83452
    A7        1.98917  -0.00091  -0.00962   0.00000  -0.00962   1.97955
    A8        1.91213   0.00008  -0.00260   0.00000  -0.00260   1.90953
    A9        1.87260  -0.00009   0.00027   0.00000   0.00027   1.87287
   A10        1.90428  -0.00021  -0.00470   0.00000  -0.00470   1.89958
   A11        1.95443  -0.00073   0.00010   0.00000   0.00010   1.95452
   A12        1.94579   0.00056   0.00027   0.00000   0.00027   1.94606
   A13        1.85618   0.00045   0.00718   0.00000   0.00718   1.86336
   A14        1.89957  -0.00041  -0.00224   0.00000  -0.00224   1.89733
   A15        1.90078   0.00034  -0.00039   0.00000  -0.00039   1.90040
   A16        1.90790  -0.00039  -0.00256   0.00000  -0.00260   1.90530
   A17        1.91961  -0.00010  -0.00324   0.00000  -0.00328   1.91632
   A18        1.91281   0.00048   0.01154   0.00000   0.01169   1.92450
   A19        1.85022   0.00019  -0.00130   0.00000  -0.00128   1.84893
   A20        1.97790  -0.00048   0.01421   0.00000   0.01416   1.99206
   A21        1.89420   0.00029  -0.01986   0.00000  -0.01990   1.87430
   A22        1.97537   0.00197   0.01106   0.00000   0.01106   1.98643
   A23        2.01619   0.00044  -0.00262   0.00000  -0.00238   2.01381
   A24        1.38348  -0.00010  -0.00538   0.00000  -0.00550   1.37798
   A25        1.68054  -0.00001   0.01180   0.00000   0.01152   1.69206
   A26        1.61658   0.00005   0.00928   0.00000   0.00900   1.62558
   A27        1.60617   0.00014   0.00986   0.00000   0.00987   1.61604
   A28        1.98312  -0.00052  -0.00088   0.00000  -0.00088   1.98224
   A29        2.15147   0.00088   0.00063   0.00000   0.00063   2.15210
   A30        2.14781  -0.00037   0.00026   0.00000   0.00026   2.14807
   A31        1.98863  -0.00113  -0.00488   0.00000  -0.00488   1.98375
   A32        1.89407   0.00170  -0.00038   0.00000  -0.00038   1.89369
   A33        1.82432  -0.00019   0.00196   0.00000   0.00196   1.82628
   A34        1.96962  -0.00020   0.00402   0.00000   0.00402   1.97365
   A35        1.91092   0.00043  -0.00003   0.00000  -0.00003   1.91089
   A36        1.86697  -0.00059  -0.00064   0.00000  -0.00064   1.86633
   A37        1.93895   0.00011   0.00021   0.00000   0.00021   1.93916
   A38        1.90777   0.00003   0.00154   0.00000   0.00154   1.90931
   A39        1.93085  -0.00003  -0.00174   0.00000  -0.00174   1.92911
   A40        1.89586   0.00000   0.00133   0.00000   0.00133   1.89720
   A41        1.89632  -0.00012  -0.00124   0.00000  -0.00124   1.89508
   A42        1.89319   0.00001  -0.00007   0.00000  -0.00007   1.89312
   A43        1.96664   0.00208  -0.00695   0.00000  -0.00696   1.95968
   A44        1.94530  -0.00068   0.00321   0.00000   0.00322   1.94852
   A45        1.88790  -0.00056   0.00585   0.00000   0.00586   1.89376
   A46        1.91182  -0.00024   0.00027   0.00000   0.00027   1.91209
   A47        1.90170  -0.00116  -0.00187   0.00000  -0.00187   1.89983
   A48        1.84592   0.00042  -0.00014   0.00000  -0.00014   1.84579
   A49        1.92160  -0.00006  -0.00005   0.00000  -0.00005   1.92156
   A50        3.28671   0.00013   0.02167   0.00000   0.02138   3.30810
   A51        3.22275   0.00019   0.01915   0.00000   0.01887   3.24162
   A52        3.27703   0.00152   0.07820   0.00000   0.07826   3.35529
   A53        3.16212   0.00026   0.09616   0.00000   0.09624   3.25836
    D1       -0.62260  -0.00073  -0.09613   0.00000  -0.09613  -0.71874
    D2       -2.83335  -0.00033  -0.08846   0.00000  -0.08846  -2.92181
    D3        1.47101  -0.00011  -0.09350   0.00000  -0.09350   1.37751
    D4        2.55569  -0.00089  -0.10178   0.00000  -0.10178   2.45391
    D5        0.34494  -0.00049  -0.09411   0.00000  -0.09411   0.25083
    D6       -1.63388  -0.00027  -0.09915   0.00000  -0.09915  -1.73303
    D7        0.07959  -0.00056  -0.04828   0.00000  -0.04828   0.03130
    D8       -3.09806  -0.00040  -0.04264   0.00000  -0.04264  -3.14070
    D9        0.02748   0.00059   0.09667   0.00000   0.09665   0.12413
   D10       -3.07784   0.00035   0.09095   0.00000   0.09093  -2.98690
   D11       -3.06495   0.00014  -0.02581   0.00000  -0.02581  -3.09076
   D12        1.16818   0.00016  -0.03174   0.00000  -0.03174   1.13644
   D13       -0.96641  -0.00016  -0.03150   0.00000  -0.03150  -0.99791
   D14       -0.92565   0.00030  -0.02611   0.00000  -0.02611  -0.95176
   D15       -2.97571   0.00032  -0.03204   0.00000  -0.03204  -3.00774
   D16        1.17288  -0.00001  -0.03180   0.00000  -0.03180   1.14109
   D17        1.17239  -0.00037  -0.03397   0.00000  -0.03397   1.13842
   D18       -0.87766  -0.00035  -0.03990   0.00000  -0.03990  -0.91757
   D19       -3.01226  -0.00068  -0.03966   0.00000  -0.03966  -3.05192
   D20       -2.69828   0.00047   0.01577   0.00000   0.01575  -2.68254
   D21        1.56025   0.00052   0.02062   0.00000   0.02062   1.58087
   D22       -0.52082  -0.00006   0.03992   0.00000   0.03990  -0.48092
   D23        1.36956  -0.00038   0.01636   0.00000   0.01635   1.38590
   D24       -0.65510  -0.00033   0.02121   0.00000   0.02123  -0.63387
   D25       -2.73617  -0.00092   0.04051   0.00000   0.04050  -2.69567
   D26       -0.75054   0.00016   0.02551   0.00000   0.02549  -0.72505
   D27       -2.77520   0.00021   0.03036   0.00000   0.03037  -2.74482
   D28        1.42692  -0.00038   0.04966   0.00000   0.04965   1.47656
   D29        0.44310   0.00028  -0.00042   0.00000  -0.00043   0.44267
   D30       -2.66666   0.00069   0.10549   0.00000   0.10551  -2.56115
   D31        2.57940  -0.00019   0.01517   0.00000   0.01516   2.59456
   D32       -0.53037   0.00021   0.12108   0.00000   0.12111  -0.40926
   D33       -1.65354  -0.00005   0.00880   0.00000   0.00877  -1.64477
   D34        1.51988   0.00035   0.11471   0.00000   0.11471   1.63459
   D35       -0.26951  -0.00036  -0.05152   0.00000  -0.05149  -0.32100
   D36        3.01213   0.00122   0.04317   0.00000   0.04319   3.05532
   D37        1.68745   0.00094   0.01964   0.00000   0.01958   1.70703
   D38       -0.44447   0.00041   0.04723   0.00000   0.04716  -0.39731
   D39       -2.46733   0.00054   0.01418   0.00000   0.01414  -2.45319
   D40        1.97188   0.00146   0.08229   0.00000   0.08235   2.05423
   D41       -0.18576   0.00074   0.08470   0.00000   0.08476  -0.10100
   D42       -2.20794   0.00094   0.07954   0.00000   0.07960  -2.12834
   D43       -1.30515  -0.00006   0.00409   0.00000   0.00409  -1.30106
   D44        2.82039  -0.00078   0.00649   0.00000   0.00650   2.82689
   D45        0.79822  -0.00058   0.00134   0.00000   0.00134   0.79955
   D46       -0.66864  -0.00002  -0.02942   0.00000  -0.02942  -0.69806
   D47       -2.87901  -0.00028  -0.03079   0.00000  -0.03079  -2.90980
   D48        1.41664  -0.00025  -0.03085   0.00000  -0.03085   1.38580
   D49        2.51418   0.00024  -0.02972   0.00000  -0.02972   2.48446
   D50        0.30381  -0.00001  -0.03109   0.00000  -0.03109   0.27272
   D51       -1.68372   0.00002  -0.03115   0.00000  -0.03115  -1.71487
   D52       -3.08615   0.00028   0.00318   0.00000   0.00318  -3.08297
   D53        0.01432   0.00005   0.00349   0.00000   0.00349   0.01780
   D54       -1.08735  -0.00052   0.01497   0.00000   0.01497  -1.07238
   D55        3.10393  -0.00061   0.01219   0.00000   0.01219   3.11612
   D56        1.02035  -0.00062   0.01238   0.00000   0.01238   1.03272
   D57        1.08301   0.00072   0.01379   0.00000   0.01379   1.09680
   D58       -1.00890   0.00062   0.01101   0.00000   0.01101  -0.99790
   D59       -3.09249   0.00061   0.01120   0.00000   0.01120  -3.08129
   D60       -3.12291   0.00013   0.01554   0.00000   0.01554  -3.10737
   D61        1.06836   0.00004   0.01276   0.00000   0.01276   1.08112
   D62       -1.01522   0.00003   0.01295   0.00000   0.01295  -1.00227
   D63       -0.59521  -0.00026  -0.00205   0.00000  -0.00205  -0.59727
   D64        1.58088   0.00018  -0.00267   0.00000  -0.00267   1.57821
   D65       -2.69065  -0.00010  -0.00372   0.00000  -0.00372  -2.69436
   D66       -2.81651   0.00004   0.00168   0.00000   0.00168  -2.81482
   D67       -0.64042   0.00048   0.00107   0.00000   0.00107  -0.63934
   D68        1.37124   0.00020   0.00002   0.00000   0.00002   1.37127
   D69        1.36408   0.00002  -0.00028   0.00000  -0.00028   1.36380
   D70       -2.74302   0.00046  -0.00089   0.00000  -0.00089  -2.74391
   D71       -0.73136   0.00019  -0.00194   0.00000  -0.00194  -0.73330
         Item               Value     Threshold  Converged?
 Maximum Force            0.002343     0.000450     NO 
 RMS     Force            0.000633     0.000300     NO 
 Maximum Displacement     0.609902     0.001800     NO 
 RMS     Displacement     0.134034     0.001200     NO 
 Predicted change in Energy=-3.420764D-05
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Fri Jul  2 15:40:50 2021, MaxMem=  4294967296 cpu:         1.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.330400   -0.686732   -0.682488
      2          6           0       -1.802265   -1.951886   -0.040431
      3          6           0       -2.877087   -2.865835    0.534380
      4          1           0       -2.397486   -3.712098    1.013606
      5          1           0       -3.523979   -3.269086   -0.238943
      6          1           0       -3.487394   -2.349392    1.269078
      7          7           0       -0.802112   -1.531068    0.950695
      8          1           0       -1.271414   -2.473015   -0.834978
      9          1           0       -0.136270   -2.277072    1.086774
     10          1           0       -1.247845   -1.389034    1.848675
     11          8           0       -3.399274   -0.721892   -1.423824
     12          1           0       -3.800696   -1.591579   -1.484011
     13          8           0       -1.747694    0.375301   -0.542871
     14         29           0        0.045838    0.265290    0.392099
     15         17           0        0.488047    2.458893    0.070113
     16          6           0        2.342725   -0.685714   -1.159566
     17          6           0        2.944269   -0.108524    0.103907
     18          6           0        4.225657   -0.802595    0.542636
     19          1           0        4.046713   -1.851462    0.763315
     20          1           0        4.609374   -0.319933    1.435123
     21          1           0        4.978284   -0.736739   -0.233618
     22          7           0        1.907768   -0.093891    1.150790
     23          1           0        3.159735    0.928822   -0.143178
     24          1           0        1.938188   -0.961429    1.669314
     25          1           0        2.127730    0.632186    1.817782
     26          8           0        3.233865   -1.001783   -2.067583
     27          1           0        2.796045   -1.313377   -2.866406
     28          8           0        1.149094   -0.803554   -1.334910
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.513862   0.000000
     3  C    2.555019   1.523467   0.000000
     4  H    3.469017   2.136265   1.084360   0.000000
     5  H    2.879221   2.176860   1.085868   1.741874   0.000000
     6  H    2.812771   2.170825   1.085804   1.763557   1.766721
     7  N    2.390784   1.469600   2.502087   2.702974   3.441584
     8  H    2.082188   1.088432   2.146540   2.494119   2.462323
     9  H    3.236305   2.037615   2.857246   2.679133   3.770701
    10  H    2.841115   2.047658   2.561784   2.723167   3.615733
    11  O    1.301272   2.444811   2.950209   3.985722   2.812062
    12  H    1.903407   2.491479   2.559430   3.564224   2.107320
    13  O    1.219407   2.381433   3.597355   4.421729   4.065602
    14  Cu   2.776254   2.918636   4.285753   4.709110   5.062966
    15  Cl   4.290106   4.971189   6.316043   6.877326   7.000115
    16  C    4.697414   4.476226   5.904982   6.029202   6.476077
    17  C    5.364221   5.093957   6.455715   6.507507   7.207283
    18  C    6.670550   6.164145   7.396351   7.249348   8.170147
    19  H    6.641875   5.904798   7.001455   6.712102   7.767210
    20  H    7.264935   6.778617   7.958647   7.796189   8.812005
    21  H    7.322625   6.891280   8.174944   8.050485   8.871374
    22  N    4.655581   4.316886   5.564034   5.625430   6.443376
    23  H    5.748256   5.738508   7.162522   7.332052   7.893265
    24  H    4.881319   4.230275   5.301105   5.176312   6.229125
    25  H    5.278808   5.057197   6.239508   6.324325   7.168811
    26  O    5.742716   5.511321   6.898452   6.967902   7.358876
    27  H    5.607372   5.434914   6.794108   6.912390   7.118362
    28  O    3.542058   3.421237   4.894628   5.152998   5.396073
                    6          7          8          9         10
     6  H    0.000000
     7  N    2.825201   0.000000
     8  H    3.058251   2.072712   0.000000
     9  H    3.356858   1.009151   2.240553   0.000000
    10  H    2.504755   1.012531   2.894402   1.613908   0.000000
    11  O    3.147736   3.610866   2.817970   4.401009   3.972779
    12  H    2.872619   3.863024   2.755982   4.528449   4.202959
    13  O    3.705897   2.599828   2.902597   3.505355   3.013672
    14  Cu   4.482118   2.063480   3.277069   2.641844   2.555781
    15  Cl   6.353051   4.284824   5.314001   4.883926   4.580736
    16  C    6.531188   3.880441   4.044973   3.704576   4.736703
    17  C    6.909804   4.095858   4.923851   3.893372   4.717810
    18  C    7.900092   5.096632   5.908123   4.636441   5.657638
    19  H    7.567463   4.863011   5.587786   4.217004   5.424407
    20  H    8.348888   5.566481   6.661291   5.145181   5.968335
    21  H    8.747939   5.953699   6.514216   5.502247   6.597431
    22  N    5.848851   3.073918   4.439674   2.991400   3.481714
    23  H    7.544897   4.789973   5.629046   4.759641   5.363459
    24  H    5.614585   2.889662   4.342571   2.524608   3.219599
    25  H    6.381261   3.743726   5.313529   3.758171   3.934564
    26  O    7.623955   5.067471   4.897079   4.788961   5.964291
    27  H    7.593232   5.250180   4.692088   5.015458   6.212146
    28  O    5.537814   3.092001   2.982598   3.112551   4.027817
                   11         12         13         14         15
    11  O    0.000000
    12  H    0.959749   0.000000
    13  O    2.169707   2.994859   0.000000
    14  Cu   4.017574   4.665144   2.025593   0.000000
    15  Cl   5.240277   6.100405   3.116992   2.260778   0.000000
    16  C    5.748190   6.218318   4.270549   2.930488   3.852335
    17  C    6.553680   7.086288   4.760979   2.936612   3.553280
    18  C    7.874837   8.315776   6.184391   4.316703   4.983002
    19  H    7.842335   8.166997   6.343480   4.541524   5.632387
    20  H    8.513142   8.992647   6.693887   4.717653   5.154654
    21  H    8.461695   8.908687   6.824298   5.071942   5.519650
    22  N    5.931924   6.463111   4.055987   2.042402   3.114510
    23  H    6.883713   7.523154   4.954694   3.228490   3.086183
    24  H    6.173604   6.578399   4.501815   2.591738   4.044620
    25  H    6.548993   7.140952   4.545061   2.549796   3.013265
    26  O    6.670180   7.083323   5.388602   4.221258   4.907701
    27  H    6.388496   6.745769   5.375501   4.546832   5.308485
    28  O    4.549970   5.014343   3.226206   2.311311   3.613119
                   16         17         18         19         20
    16  C    0.000000
    17  C    1.513726   0.000000
    18  C    2.540981   1.521898   0.000000
    19  H    2.821349   2.165186   1.086665   0.000000
    20  H    3.464665   2.142290   1.084774   1.764510   0.000000
    21  H    2.793949   2.155410   1.083214   1.761903   1.759124
    22  N    2.424290   1.473265   2.498944   2.795403   2.725915
    23  H    2.075397   1.087917   2.145772   3.055885   2.480298
    24  H    2.870929   2.046984   2.554829   2.461478   2.757100
    25  H    3.263078   2.037830   2.843570   3.311027   2.685427
    26  O    1.310926   2.365829   2.799388   3.065397   3.824382
    27  H    1.874237   3.208801   3.731790   3.876671   4.772656
    28  O    1.212183   2.403313   3.604223   3.727848   4.458757
                   21         22         23         24         25
    21  H    0.000000
    22  N    3.428980   0.000000
    23  H    2.467670   2.070679   0.000000
    24  H    3.593580   1.011146   2.889697   0.000000
    25  H    3.769330   1.010173   2.235708   1.611700   0.000000
    26  O    2.544931   3.597322   2.726915   3.955352   4.357688
    27  H    3.467888   4.291159   3.546223   4.629530   5.116002
    28  O    3.984972   2.694051   2.909300   3.110138   3.599798
                   26         27         28
    26  O    0.000000
    27  H    0.962754   0.000000
    28  O    2.218643   2.306046   0.000000
 Stoichiometry    C6H14ClCuN2O4(1+,2)
 Framework group  C1[X(C6H14ClCuN2O4)]
 Deg. of freedom    78
 Full point group                 C1      NOp   1
 RotChk:  IX=0 Diff= 6.71D-02
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        2.597240    0.110321    0.577664
      2          6           0        2.349496   -1.159542   -0.208369
      3          6           0        3.592058   -1.752304   -0.860768
      4          1           0        3.302654   -2.623295   -1.438225
      5          1           0        4.315432   -2.090596   -0.124971
      6          1           0        4.072338   -1.038860   -1.523562
      7          7           0        1.275975   -0.855823   -1.164941
      8          1           0        1.948198   -1.867127    0.514796
      9          1           0        0.785306   -1.707474   -1.393678
     10          1           0        1.675023   -0.522918   -2.033937
     11          8           0        3.653345    0.223269    1.329457
     12          1           0        4.232789   -0.541294    1.301084
     13          8           0        1.798886    1.031471    0.544969
     14         29           0        0.065089    0.643705   -0.427972
     15         17           0       -0.836494    2.641953    0.124541
     16          6           0       -1.963625   -0.943629    0.969329
     17          6           0       -2.683231   -0.372512   -0.233733
     18          6           0       -3.788119   -1.272228   -0.768436
     19          1           0       -3.389188   -2.227262   -1.099503
     20          1           0       -4.272317   -0.787236   -1.609311
     21          1           0       -4.532355   -1.455713   -0.003062
     22          7           0       -1.680797   -0.020061   -1.254230
     23          1           0       -3.115183    0.560585    0.121670
     24          1           0       -1.527214   -0.811023   -1.865136
     25          1           0       -2.055995    0.711279   -1.841440
     26          8           0       -2.760155   -1.542047    1.821363
     27          1           0       -2.260507   -1.839049    2.588850
     28          8           0       -0.771494   -0.821456    1.151772
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.7377837      0.3468175      0.2977657
 Leave Link  202 at Fri Jul  2 15:40:50 2021, MaxMem=  4294967296 cpu:         0.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l301.exe)
 Standard basis: 6-31++G(d,p) (6D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   387 symmetry adapted cartesian basis functions of A   symmetry.
 There are   384 symmetry adapted basis functions of A   symmetry.
   384 basis functions,   669 primitive gaussians,   387 cartesian basis functions
    71 alpha electrons       70 beta electrons
       nuclear repulsion energy      1572.5684533441 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   28 NActive=   28 NUniq=   28 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   28.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      28
 GePol: Total number of spheres                      =      28
 GePol: Number of exposed spheres                    =      28 (100.00%)
 GePol: Number of points                             =    2138
 GePol: Average weight of points                     =       0.14
 GePol: Minimum weight of points                     =   0.59D-11
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     141
 GePol: Fraction of low-weight points (<1% of avg)   =       6.59%
 GePol: Cavity surface area                          =    291.229 Ang**2
 GePol: Cavity volume                                =    304.251 Ang**3
 Leave Link  301 at Fri Jul  2 15:40:51 2021, MaxMem=  4294967296 cpu:         0.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   384 RedAO= T EigKep=  1.76D-06  NBF=   384
 NBsUse=   383 1.00D-06 EigRej=  8.18D-07 NBFU=   383
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   383   383   383   383   383 MxSgAt=    28 MxSgA2=    28.
 Leave Link  302 at Fri Jul  2 15:40:52 2021, MaxMem=  4294967296 cpu:        15.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Fri Jul  2 15:40:52 2021, MaxMem=  4294967296 cpu:         1.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l401.exe)
 Lowest energy guess from the checkpoint file:  "/gpfs/scratch/acf6/Gau-24394.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999999    0.001442   -0.000325    0.000613 Ang=   0.18 deg.
 Guess basis will be translated and rotated to current coordinates.
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999919   -0.009673    0.002916   -0.007769 Ang=  -1.46 deg.
 Guess basis will be translated and rotated to current coordinates.
 CkInt1:  FT= 7.34D-02
 Max alpha theta=  6.113 degrees.
 Max  beta theta=  6.080 degrees.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7530 S= 0.5015
 Leave Link  401 at Fri Jul  2 15:40:53 2021, MaxMem=  4294967296 cpu:        16.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=      476945 IEndB=      476945 NGot=  4294967296 MDV=  4294657148
 LenX=  4294657148 LenY=  4294506938
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 880000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    13713132.
 Iteration    1 A*A^-1 deviation from unit magnitude is 6.44D-15 for    830.
 Iteration    1 A*A^-1 deviation from orthogonality  is 3.57D-15 for   1598    123.
 Iteration    1 A^-1*A deviation from unit magnitude is 6.44D-15 for    695.
 Iteration    1 A^-1*A deviation from orthogonality  is 7.48D-12 for   1932   1832.
 E= -2747.59116602218    
 DIIS: error= 2.26D-04 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2747.59116602218     IErMin= 1 ErrMin= 2.26D-04
 ErrMax= 2.26D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.53D-05 BMatP= 7.53D-05
 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.26D-03
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=   100.902 Goal=   None    Shift=    0.000
 Gap=   229.688 Goal=   None    Shift=    0.000
 RMSDP=5.57D-04 MaxDP=7.79D-02              OVMax= 6.06D-04

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  1.83D-04    CP:  1.00D+00
 E= -2747.59117065034     Delta-E=       -0.000004628166 Rises=F Damp=F
 DIIS: error= 3.83D-05 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -2747.59117065034     IErMin= 2 ErrMin= 3.83D-05
 ErrMax= 3.83D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.01D-06 BMatP= 7.53D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.964D-01 0.904D+00
 Coeff:      0.964D-01 0.904D+00
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.305 Goal=   None    Shift=    0.000
 RMSDP=2.21D-05 MaxDP=1.60D-03 DE=-4.63D-06 OVMax= 3.84D-04

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  2.20D-05    CP:  1.00D+00  1.01D+00
 E= -2747.59117087543     Delta-E=       -0.000000225087 Rises=F Damp=F
 DIIS: error= 3.60D-05 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2747.59117087543     IErMin= 3 ErrMin= 3.60D-05
 ErrMax= 3.60D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.07D-06 BMatP= 5.01D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.564D-02 0.474D+00 0.532D+00
 Coeff:     -0.564D-02 0.474D+00 0.532D+00
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.305 Goal=   None    Shift=    0.000
 RMSDP=3.38D-05 MaxDP=4.02D-03 DE=-2.25D-07 OVMax= 1.94D-04

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  3.81D-06    CP:  1.00D+00  1.06D+00  5.62D-01
 E= -2747.59117158415     Delta-E=       -0.000000708724 Rises=F Damp=F
 DIIS: error= 2.30D-06 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2747.59117158415     IErMin= 4 ErrMin= 2.30D-06
 ErrMax= 2.30D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.26D-08 BMatP= 4.07D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.342D-02 0.154D+00 0.190D+00 0.659D+00
 Coeff:     -0.342D-02 0.154D+00 0.190D+00 0.659D+00
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.305 Goal=   None    Shift=    0.000
 RMSDP=3.72D-06 MaxDP=3.87D-04 DE=-7.09D-07 OVMax= 1.43D-05

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  2.43D-06    CP:  1.00D+00  1.06D+00  6.01D-01  6.43D-01
 E= -2747.59117158883     Delta-E=       -0.000000004675 Rises=F Damp=F
 DIIS: error= 1.63D-06 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2747.59117158883     IErMin= 5 ErrMin= 1.63D-06
 ErrMax= 1.63D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.04D-09 BMatP= 3.26D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.715D-03-0.390D-02 0.655D-02 0.340D+00 0.658D+00
 Coeff:     -0.715D-03-0.390D-02 0.655D-02 0.340D+00 0.658D+00
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.305 Goal=   None    Shift=    0.000
 RMSDP=5.22D-06 MaxDP=5.57D-04 DE=-4.67D-09 OVMax= 7.30D-06

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  9.31D-07    CP:  1.00D+00  1.07D+00  5.76D-01  9.19D-01  3.65D-01
 E= -2747.59117159002     Delta-E=       -0.000000001191 Rises=F Damp=F
 DIIS: error= 6.00D-07 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2747.59117159002     IErMin= 6 ErrMin= 6.00D-07
 ErrMax= 6.00D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.39D-09 BMatP= 9.04D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.784D-04-0.241D-01-0.229D-01 0.968D-01 0.359D+00 0.591D+00
 Coeff:      0.784D-04-0.241D-01-0.229D-01 0.968D-01 0.359D+00 0.591D+00
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.305 Goal=   None    Shift=    0.000
 RMSDP=7.46D-07 MaxDP=8.52D-05 DE=-1.19D-09 OVMax= 2.98D-06

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  1.14D-07    CP:  1.00D+00  1.07D+00  5.84D-01  8.76D-01  5.53D-01
                    CP:  7.94D-01
 E= -2747.59117159008     Delta-E=       -0.000000000058 Rises=F Damp=F
 DIIS: error= 1.89D-07 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2747.59117159008     IErMin= 7 ErrMin= 1.89D-07
 ErrMax= 1.89D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.37D-11 BMatP= 1.39D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.619D-04-0.682D-02-0.685D-02 0.912D-02 0.658D-01 0.170D+00
 Coeff-Com:  0.769D+00
 Coeff:      0.619D-04-0.682D-02-0.685D-02 0.912D-02 0.658D-01 0.170D+00
 Coeff:      0.769D+00
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.305 Goal=   None    Shift=    0.000
 RMSDP=8.05D-08 MaxDP=9.44D-06 DE=-5.82D-11 OVMax= 3.23D-06

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  4.78D-08    CP:  1.00D+00  1.07D+00  5.84D-01  8.85D-01  5.42D-01
                    CP:  8.01D-01  9.53D-01
 E= -2747.59117159009     Delta-E=       -0.000000000010 Rises=F Damp=F
 DIIS: error= 1.94D-07 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2747.59117159009     IErMin= 7 ErrMin= 1.89D-07
 ErrMax= 1.94D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.08D-11 BMatP= 5.37D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.171D-04 0.880D-03 0.695D-03-0.129D-01-0.331D-01-0.252D-01
 Coeff-Com:  0.348D+00 0.721D+00
 Coeff:      0.171D-04 0.880D-03 0.695D-03-0.129D-01-0.331D-01-0.252D-01
 Coeff:      0.348D+00 0.721D+00
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.305 Goal=   None    Shift=    0.000
 RMSDP=5.92D-08 MaxDP=6.27D-06 DE=-1.00D-11 OVMax= 3.18D-06

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  2.20D-08    CP:  1.00D+00  1.06D+00  5.85D-01  8.83D-01  5.47D-01
                    CP:  7.98D-01  1.07D+00  1.33D+00
 E= -2747.59117159020     Delta-E=       -0.000000000115 Rises=F Damp=F
 DIIS: error= 1.67D-07 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2747.59117159020     IErMin= 9 ErrMin= 1.67D-07
 ErrMax= 1.67D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.85D-11 BMatP= 3.08D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.291D-04 0.339D-02 0.341D-02-0.452D-02-0.345D-01-0.772D-01
 Coeff-Com: -0.329D+00 0.735D-01 0.136D+01
 Coeff:     -0.291D-04 0.339D-02 0.341D-02-0.452D-02-0.345D-01-0.772D-01
 Coeff:     -0.329D+00 0.735D-01 0.136D+01
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.305 Goal=   None    Shift=    0.000
 RMSDP=5.98D-08 MaxDP=8.81D-06 DE=-1.15D-10 OVMax= 6.01D-06

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  2.84D-08    CP:  1.00D+00  1.06D+00  5.84D-01  8.81D-01  5.44D-01
                    CP:  8.06D-01  1.19D+00  1.75D+00  1.86D+00
 E= -2747.59117159021     Delta-E=       -0.000000000005 Rises=F Damp=F
 DIIS: error= 1.43D-07 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2747.59117159021     IErMin=10 ErrMin= 1.43D-07
 ErrMax= 1.43D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.25D-11 BMatP= 1.85D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.247D-04-0.223D-03-0.910D-04 0.128D-01 0.293D-01 0.150D-01
 Coeff-Com: -0.474D+00-0.819D+00 0.177D+00 0.206D+01
 Coeff:     -0.247D-04-0.223D-03-0.910D-04 0.128D-01 0.293D-01 0.150D-01
 Coeff:     -0.474D+00-0.819D+00 0.177D+00 0.206D+01
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.305 Goal=   None    Shift=    0.000
 RMSDP=1.77D-07 MaxDP=2.47D-05 DE=-4.55D-12 OVMax= 1.30D-05

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  4.27D-08    CP:  1.00D+00  1.06D+00  5.85D-01  8.74D-01  5.43D-01
                    CP:  8.04D-01  1.31D+00  2.70D+00  3.00D+00  2.87D+00
 E= -2747.59117159025     Delta-E=       -0.000000000049 Rises=F Damp=F
 DIIS: error= 8.14D-08 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2747.59117159025     IErMin=11 ErrMin= 8.14D-08
 ErrMax= 8.14D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.20D-12 BMatP= 1.25D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.117D-04-0.325D-02-0.325D-02 0.107D-01 0.499D-01 0.750D-01
 Coeff-Com:  0.160D-01-0.482D+00-0.108D+01 0.117D+01 0.125D+01
 Coeff:      0.117D-04-0.325D-02-0.325D-02 0.107D-01 0.499D-01 0.750D-01
 Coeff:      0.160D-01-0.482D+00-0.108D+01 0.117D+01 0.125D+01
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.305 Goal=   None    Shift=    0.000
 RMSDP=1.55D-07 MaxDP=1.78D-05 DE=-4.91D-11 OVMax= 1.22D-05

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  6.50D-08    CP:  1.00D+00  1.06D+00  5.85D-01  8.71D-01  5.45D-01
                    CP:  7.77D-01  1.35D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.16D+00
 E= -2747.59117159033     Delta-E=       -0.000000000080 Rises=F Damp=F
 DIIS: error= 2.22D-08 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2747.59117159033     IErMin=12 ErrMin= 2.22D-08
 ErrMax= 2.22D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.42D-13 BMatP= 5.20D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.671D-05-0.887D-03-0.910D-03 0.914D-03 0.104D-01 0.174D-01
 Coeff-Com:  0.689D-01-0.193D-02-0.351D+00 0.496D-01 0.349D+00 0.858D+00
 Coeff:      0.671D-05-0.887D-03-0.910D-03 0.914D-03 0.104D-01 0.174D-01
 Coeff:      0.689D-01-0.193D-02-0.351D+00 0.496D-01 0.349D+00 0.858D+00
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.305 Goal=   None    Shift=    0.000
 RMSDP=2.27D-08 MaxDP=3.67D-06 DE=-8.00D-11 OVMax= 1.96D-06

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  1.02D-08    CP:  1.00D+00  1.06D+00  5.85D-01  8.70D-01  5.46D-01
                    CP:  7.79D-01  1.36D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.35D+00  1.16D+00
 E= -2747.59117159023     Delta-E=        0.000000000100 Rises=F Damp=F
 DIIS: error= 1.38D-08 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=12 EnMin= -2747.59117159033     IErMin=13 ErrMin= 1.38D-08
 ErrMax= 1.38D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.69D-13 BMatP= 5.42D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.150D-06 0.414D-03 0.411D-03-0.202D-02-0.716D-02-0.106D-01
 Coeff-Com:  0.166D-01 0.111D+00 0.110D+00-0.238D+00-0.153D+00 0.317D+00
 Coeff-Com:  0.855D+00
 Coeff:     -0.150D-06 0.414D-03 0.411D-03-0.202D-02-0.716D-02-0.106D-01
 Coeff:      0.166D-01 0.111D+00 0.110D+00-0.238D+00-0.153D+00 0.317D+00
 Coeff:      0.855D+00
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.305 Goal=   None    Shift=    0.000
 RMSDP=1.04D-08 MaxDP=1.50D-06 DE= 1.00D-10 OVMax= 5.87D-07

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  3.88D-09    CP:  1.00D+00  1.06D+00  5.85D-01  8.70D-01  5.45D-01
                    CP:  7.80D-01  1.35D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.41D+00  1.22D+00  1.30D+00
 E= -2747.59117159031     Delta-E=       -0.000000000074 Rises=F Damp=F
 DIIS: error= 1.01D-08 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=12 EnMin= -2747.59117159033     IErMin=14 ErrMin= 1.01D-08
 ErrMax= 1.01D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.20D-14 BMatP= 1.69D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.129D-05 0.323D-03 0.329D-03-0.941D-03-0.466D-02-0.709D-02
 Coeff-Com: -0.522D-02 0.466D-01 0.105D+00-0.105D+00-0.123D+00-0.324D-01
 Coeff-Com:  0.323D+00 0.802D+00
 Coeff:     -0.129D-05 0.323D-03 0.329D-03-0.941D-03-0.466D-02-0.709D-02
 Coeff:     -0.522D-02 0.466D-01 0.105D+00-0.105D+00-0.123D+00-0.324D-01
 Coeff:      0.323D+00 0.802D+00
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.305 Goal=   None    Shift=    0.000
 RMSDP=9.09D-09 MaxDP=9.64D-07 DE=-7.37D-11 OVMax= 1.66D-07

 Error on total polarization charges =  0.01443
 SCF Done:  E(UBHandHLYP) =  -2747.59117159     A.U. after   14 cycles
            NFock= 14  Conv=0.91D-08     -V/T= 2.0031
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7530 S= 0.5015
 <L.S>= 0.000000000000E+00
 KE= 2.739180906605D+03 PE=-9.652360332552D+03 EE= 2.593019801013D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7530,   after     0.7500
 Leave Link  502 at Fri Jul  2 15:43:02 2021, MaxMem=  4294967296 cpu:      2031.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   383
 NBasis=   384 NAE=    71 NBE=    70 NFC=     0 NFV=     0
 NROrb=    383 NOA=    71 NOB=    70 NVA=   312 NVB=   313

 **** Warning!!: The largest alpha MO coefficient is  0.14566442D+03


 **** Warning!!: The largest beta MO coefficient is  0.14637311D+03

 Leave Link  801 at Fri Jul  2 15:43:02 2021, MaxMem=  4294967296 cpu:         0.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1101.exe)
 Using compressed storage, NAtomX=    28.
 Will process     29 centers per pass.
 Leave Link 1101 at Fri Jul  2 15:43:04 2021, MaxMem=  4294967296 cpu:        27.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Fri Jul  2 15:43:04 2021, MaxMem=  4294967296 cpu:         1.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    28.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966968.
 G2DrvN: will do    29 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     252
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Fri Jul  2 15:47:34 2021, MaxMem=  4294967296 cpu:      4285.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294966246 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 880000000 NMat=  87 IRICut=     217 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=   87 NMatS0=     87 NMatT0=    0 NMatD0=   87 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are    87 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
     84 vectors produced by pass  0 Test12= 5.06D-14 1.15D-09 XBig12= 1.15D+02 2.43D+00.
 AX will form    84 AO Fock derivatives at one time.
     84 vectors produced by pass  1 Test12= 5.06D-14 1.15D-09 XBig12= 1.09D+01 4.81D-01.
     84 vectors produced by pass  2 Test12= 5.06D-14 1.15D-09 XBig12= 2.45D-01 1.39D-01.
     84 vectors produced by pass  3 Test12= 5.06D-14 1.15D-09 XBig12= 3.40D-03 5.01D-03.
     84 vectors produced by pass  4 Test12= 5.06D-14 1.15D-09 XBig12= 3.86D-05 5.11D-04.
     84 vectors produced by pass  5 Test12= 5.06D-14 1.15D-09 XBig12= 3.61D-07 4.25D-05.
     80 vectors produced by pass  6 Test12= 5.06D-14 1.15D-09 XBig12= 3.81D-09 4.52D-06.
     27 vectors produced by pass  7 Test12= 5.06D-14 1.15D-09 XBig12= 3.72D-11 4.60D-07.
      4 vectors produced by pass  8 Test12= 5.06D-14 1.15D-09 XBig12= 3.08D-13 2.62D-08.
      3 vectors produced by pass  9 Test12= 5.06D-14 1.15D-09 XBig12= 5.09D-15 3.70D-09.
      2 vectors produced by pass 10 Test12= 5.06D-14 1.15D-09 XBig12= 1.61D-15 2.93D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 1.24D-14
 Solved reduced A of dimension   620 with    87 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      155.67 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Fri Jul  2 16:05:42 2021, MaxMem=  4294967296 cpu:     17378.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     252
 Leave Link  701 at Fri Jul  2 16:05:50 2021, MaxMem=  4294967296 cpu:       133.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Fri Jul  2 16:05:51 2021, MaxMem=  4294967296 cpu:         0.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Fri Jul  2 16:09:29 2021, MaxMem=  4294967296 cpu:      3467.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l716.exe)
 Dipole        = 1.53831773D+00-5.77554341D+00-2.48494936D+00
 Polarizability= 1.72820638D+02-8.20312519D+00 1.55051552D+02
                 4.96252151D+00 2.11530154D+00 1.39139373D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6          -0.000457362   -0.000183771    0.000309433
      2        6          -0.000080000   -0.000265446    0.000048760
      3        6          -0.000051459   -0.000088109    0.000062866
      4        1          -0.000029998    0.000031238    0.000019496
      5        1           0.000011018   -0.000100325   -0.000086353
      6        1           0.000003184   -0.000012711    0.000020478
      7        7          -0.000445192    0.000187490    0.000895839
      8        1           0.000123756   -0.000036790   -0.000034636
      9        1           0.000013112   -0.000021910   -0.000126271
     10        1           0.000008961   -0.000456134    0.000237535
     11        8          -0.000074636    0.000051019   -0.000085193
     12        1          -0.000059625    0.000187990    0.000054162
     13        8           0.000150708    0.000713391   -0.000709844
     14       29           0.000704020   -0.001068822   -0.001277993
     15       17          -0.000113393    0.000837114    0.000676990
     16        6           0.000175013    0.000081935   -0.000003196
     17        6           0.000093415    0.000077003   -0.000037041
     18        6          -0.000060234   -0.000114491   -0.000038462
     19        1           0.000032189   -0.000000152    0.000005315
     20        1          -0.000018244   -0.000018686    0.000012616
     21        1          -0.000009970   -0.000008257   -0.000005089
     22        7          -0.000072840    0.000046572    0.000297425
     23        1           0.000046941    0.000000120    0.000137460
     24        1           0.000092563    0.000049175    0.000090966
     25        1          -0.000165663    0.000183190   -0.000090317
     26        8          -0.000062545    0.000014570    0.000057772
     27        1           0.000005829    0.000046014   -0.000038134
     28        8           0.000240451   -0.000131216   -0.000394584
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.001277993 RMS     0.000305596
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Leave Link  716 at Fri Jul  2 16:09:29 2021, MaxMem=  4294967296 cpu:         2.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.001548077 RMS     0.000306207
 Search for a local minimum.
 Step number   7 out of a maximum of  162
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .30621D-03 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Second derivative matrix not updated -- analytic derivatives used.
 ITU=  0  0  0  1  0  0  0
     Eigenvalues ---    0.00008   0.00074   0.00199   0.00261   0.00316
     Eigenvalues ---    0.00414   0.00712   0.01139   0.01252   0.01730
     Eigenvalues ---    0.01988   0.02258   0.02701   0.03136   0.03684
     Eigenvalues ---    0.03973   0.04018   0.04127   0.04458   0.04503
     Eigenvalues ---    0.04748   0.04765   0.04831   0.04890   0.04980
     Eigenvalues ---    0.05402   0.05420   0.05718   0.05822   0.05864
     Eigenvalues ---    0.06140   0.07102   0.08871   0.09529   0.09657
     Eigenvalues ---    0.10918   0.11682   0.12880   0.13363   0.13455
     Eigenvalues ---    0.13881   0.14320   0.15516   0.16009   0.16418
     Eigenvalues ---    0.16931   0.17975   0.18077   0.19969   0.21355
     Eigenvalues ---    0.24617   0.24749   0.25931   0.30060   0.30539
     Eigenvalues ---    0.31630   0.34107   0.34455   0.35878   0.35951
     Eigenvalues ---    0.35989   0.36166   0.36168   0.36447   0.36709
     Eigenvalues ---    0.37001   0.37298   0.46939   0.47266   0.47737
     Eigenvalues ---    0.48104   0.49524   0.51380   0.55221   0.56357
     Eigenvalues ---    0.70439   0.83022   0.89765
 En-DIIS/RFO-DIIS IScMMF=        0 using points:     7    6
 RFO step:  Lambda=-8.34950750D-05.
 NNeg= 0 NP= 2 Switch=  2.50D-03 Rises=F DC=  5.64D-04 SmlDif=  1.00D-05
 RMS Error=  0.4980559830D-02 NUsed= 2 EDIIS=F
 DidBck=F Rises=F RFO-DIIS coefs:    1.68247   -0.68247
 Maximum step size (   0.505) exceeded in Quadratic search.
    -- Step size scaled by   0.616
 Iteration  1 RMS(Cart)=  0.25081589 RMS(Int)=  0.16731481
 Iteration  2 RMS(Cart)=  0.22612239 RMS(Int)=  0.08350396
 Iteration  3 RMS(Cart)=  0.16197617 RMS(Int)=  0.01822615
 Iteration  4 RMS(Cart)=  0.04265702 RMS(Int)=  0.01114393
 Iteration  5 RMS(Cart)=  0.00104266 RMS(Int)=  0.01113525
 Iteration  6 RMS(Cart)=  0.00000436 RMS(Int)=  0.01113525
 Iteration  7 RMS(Cart)=  0.00000007 RMS(Int)=  0.01113525
 ITry= 1 IFail=0 DXMaxC= 2.05D+00 DCOld= 1.00D+10 DXMaxT= 5.05D-01 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.86078   0.00060   0.00116  -0.00129  -0.00087   2.85991
    R2        2.45905   0.00012   0.00092   0.00137   0.00229   2.46134
    R3        2.30435   0.00053  -0.00031   0.00066   0.01333   2.31767
    R4        2.87893   0.00018   0.00188   0.01191   0.01379   2.89273
    R5        2.77714   0.00026   0.00000   0.00481  -0.01017   2.76697
    R6        2.05684   0.00010   0.00105  -0.00469  -0.00364   2.05319
    R7        2.04914  -0.00002   0.00002   0.00172   0.00173   2.05088
    R8        2.05199   0.00007  -0.00052   0.00042  -0.00010   2.05189
    R9        2.05187   0.00002  -0.00038   0.00218   0.00180   2.05367
   R10        1.90702   0.00000  -0.00034   0.00081   0.00047   1.90749
   R11        1.91341   0.00015  -0.00018  -0.00164  -0.00182   1.91159
   R12        3.89941   0.00069  -0.00350   0.05431   0.04112   3.94053
   R13        1.81366  -0.00013   0.00063  -0.00399  -0.00336   1.81030
   R14        3.82782   0.00029   0.00508  -0.10419  -0.08526   3.74256
   R15        4.27225   0.00070  -0.00051   0.05548   0.05497   4.32722
   R16        3.85958   0.00019   0.00189  -0.01158  -0.00974   3.84984
   R17        2.86053   0.00021  -0.00076  -0.00181  -0.00257   2.85796
   R18        2.47729  -0.00006  -0.00011   0.00172   0.00161   2.47891
   R19        2.29069  -0.00016   0.00001  -0.00089  -0.00088   2.28981
   R20        2.87597  -0.00001   0.00046  -0.00342  -0.00297   2.87300
   R21        2.78407   0.00057  -0.00007  -0.00365  -0.00372   2.78035
   R22        2.05587  -0.00002  -0.00004  -0.00166  -0.00171   2.05416
   R23        2.05350  -0.00001   0.00000  -0.00212  -0.00212   2.05138
   R24        2.04993  -0.00001  -0.00008   0.00031   0.00023   2.05016
   R25        2.04698   0.00000   0.00005   0.00052   0.00057   2.04754
   R26        1.91079  -0.00001   0.00010  -0.00101  -0.00091   1.90988
   R27        1.90895   0.00004   0.00008  -0.00077  -0.00069   1.90826
   R28        1.81934   0.00002  -0.00001   0.00035   0.00034   1.81968
    A1        2.10087   0.00031   0.00141  -0.00371   0.01552   2.11640
    A2        2.10899  -0.00001   0.00049   0.02513  -0.00998   2.09902
    A3        2.07291  -0.00029  -0.00183  -0.02128  -0.00534   2.06757
    A4        1.99901   0.00011   0.00092  -0.03680  -0.01958   1.97943
    A5        1.85892   0.00001   0.00179   0.04176   0.00066   1.85958
    A6        1.83452  -0.00002   0.00285   0.01133   0.02311   1.85763
    A7        1.97955  -0.00011  -0.00405  -0.01883  -0.00286   1.97669
    A8        1.90953   0.00002  -0.00109  -0.02058  -0.03189   1.87764
    A9        1.87287   0.00000   0.00011   0.03016   0.03592   1.90879
   A10        1.89958   0.00001  -0.00198  -0.00572  -0.00771   1.89188
   A11        1.95452   0.00002   0.00004   0.01414   0.01421   1.96873
   A12        1.94606   0.00000   0.00011  -0.00954  -0.00942   1.93663
   A13        1.86336  -0.00002   0.00302  -0.00100   0.00204   1.86539
   A14        1.89733  -0.00004  -0.00094   0.01237   0.01140   1.90872
   A15        1.90040   0.00003  -0.00016  -0.00968  -0.00981   1.89059
   A16        1.90530   0.00004  -0.00109  -0.00132   0.02042   1.92572
   A17        1.91632  -0.00009  -0.00138  -0.00344   0.01581   1.93213
   A18        1.92450  -0.00008   0.00492   0.14186   0.07262   1.99712
   A19        1.84893  -0.00009  -0.00054  -0.00261  -0.01543   1.83350
   A20        1.99206  -0.00006   0.00596  -0.04793  -0.02295   1.96911
   A21        1.87430   0.00029  -0.00837  -0.09399  -0.07936   1.79493
   A22        1.98643   0.00012   0.00465   0.02711   0.03176   2.01819
   A23        2.01381  -0.00008  -0.00100   0.11269   0.07724   2.09104
   A24        1.37798   0.00010  -0.00231   0.04035  -0.00873   1.36925
   A25        1.69206   0.00035   0.00485  -0.04831  -0.03623   1.65583
   A26        1.62558  -0.00010   0.00379  -0.01495  -0.00313   1.62245
   A27        1.61604  -0.00031   0.00415  -0.01113  -0.00680   1.60924
   A28        1.98224  -0.00032  -0.00037   0.01228   0.01191   1.99416
   A29        2.15210   0.00068   0.00026  -0.01143  -0.01116   2.14094
   A30        2.14807  -0.00037   0.00011  -0.00073  -0.00062   2.14745
   A31        1.98375  -0.00057  -0.00205   0.01766   0.01557   1.99932
   A32        1.89369   0.00110  -0.00016  -0.02638  -0.02653   1.86716
   A33        1.82628  -0.00011   0.00082   0.00420   0.00485   1.83113
   A34        1.97365  -0.00046   0.00169   0.00312   0.00490   1.97855
   A35        1.91089   0.00026  -0.00001   0.00290   0.00281   1.91370
   A36        1.86633  -0.00016  -0.00027  -0.00242  -0.00272   1.86362
   A37        1.93916   0.00005   0.00009   0.01008   0.01016   1.94931
   A38        1.90931  -0.00002   0.00065  -0.00263  -0.00198   1.90734
   A39        1.92911  -0.00002  -0.00073   0.00011  -0.00063   1.92848
   A40        1.89720  -0.00002   0.00056  -0.00958  -0.00901   1.88818
   A41        1.89508  -0.00002  -0.00052   0.00142   0.00087   1.89595
   A42        1.89312   0.00002  -0.00003   0.00025   0.00022   1.89333
   A43        1.95968   0.00155  -0.00293  -0.00994  -0.01238   1.94730
   A44        1.94852  -0.00037   0.00135  -0.01595  -0.01536   1.93316
   A45        1.89376  -0.00061   0.00246   0.02049   0.02229   1.91605
   A46        1.91209  -0.00044   0.00011  -0.01003  -0.01148   1.90062
   A47        1.89983  -0.00050  -0.00079   0.00990   0.01197   1.91180
   A48        1.84579   0.00028  -0.00006   0.00771   0.00664   1.85243
   A49        1.92156   0.00003  -0.00002  -0.00533  -0.00535   1.91620
   A50        3.30810   0.00004   0.00900  -0.05944  -0.04303   3.26507
   A51        3.24162  -0.00042   0.00794  -0.02608  -0.00993   3.23168
   A52        3.35529   0.00098   0.03293   0.16185   0.19275   3.54804
   A53        3.25836  -0.00040   0.04049  -0.23618  -0.20253   3.05583
    D1       -0.71874   0.00004  -0.04045  -0.26794  -0.30739  -1.02612
    D2       -2.92181   0.00010  -0.03722  -0.25025  -0.29076   3.07061
    D3        1.37751   0.00011  -0.03934  -0.30696  -0.34253   1.03498
    D4        2.45391  -0.00004  -0.04282  -0.27290  -0.31655   2.13736
    D5        0.25083   0.00002  -0.03959  -0.25521  -0.29993  -0.04909
    D6       -1.73303   0.00003  -0.04172  -0.31192  -0.35170  -2.08473
    D7        0.03130   0.00006  -0.02031  -0.04947  -0.07022  -0.03892
    D8       -3.14070   0.00014  -0.01794  -0.04380  -0.06131   3.08118
    D9        0.12413   0.00009   0.04066  -0.21736  -0.17270  -0.04857
   D10       -2.98690   0.00000   0.03826  -0.22253  -0.18198   3.11430
   D11       -3.09076   0.00005  -0.01086   0.07750   0.08131  -3.00945
   D12        1.13644   0.00007  -0.01335   0.07391   0.07524   1.21168
   D13       -0.99791   0.00002  -0.01325   0.08321   0.08465  -0.91326
   D14       -0.95176   0.00006  -0.01098   0.08936   0.06449  -0.88727
   D15       -3.00774   0.00007  -0.01348   0.08577   0.05842  -2.94932
   D16        1.14109   0.00002  -0.01338   0.09507   0.06784   1.20892
   D17        1.13842  -0.00001  -0.01429   0.10096   0.08585   1.22426
   D18       -0.91757   0.00000  -0.01679   0.09738   0.07977  -0.83779
   D19       -3.05192  -0.00005  -0.01669   0.10667   0.08919  -2.96273
   D20       -2.68254   0.00004   0.00662   0.54249   0.55550  -2.12704
   D21        1.58087   0.00018   0.00868   0.54830   0.55318   2.13405
   D22       -0.48092  -0.00007   0.01679   0.57973   0.59679   0.11587
   D23        1.38590  -0.00003   0.00688   0.57127   0.58213   1.96803
   D24       -0.63387   0.00011   0.00893   0.57708   0.57981  -0.05407
   D25       -2.69567  -0.00014   0.01704   0.60851   0.62342  -2.07225
   D26       -0.72505   0.00002   0.01073   0.58796   0.59923  -0.12582
   D27       -2.74482   0.00016   0.01278   0.59378   0.59691  -2.14792
   D28        1.47656  -0.00009   0.02089   0.62521   0.64052   2.11709
   D29        0.44267   0.00013  -0.00018  -0.55513  -0.55599  -0.11332
   D30       -2.56115  -0.00028   0.04439  -0.78486  -0.73773   2.98431
   D31        2.59456   0.00007   0.00638  -0.48171  -0.48705   2.10752
   D32       -0.40926  -0.00035   0.05095  -0.71144  -0.66878  -1.07804
   D33       -1.64477   0.00011   0.00369  -0.57519  -0.56499  -2.20977
   D34        1.63459  -0.00031   0.04826  -0.80492  -0.74673   0.88786
   D35       -0.32100  -0.00010  -0.02167   0.44277   0.41121   0.09021
   D36        3.05532   0.00082   0.01817   0.56381   0.57720  -2.65066
   D37        1.70703   0.00045   0.00824   0.83018   0.85292   2.55994
   D38       -0.39731   0.00006   0.01984   0.80393   0.83108   0.43377
   D39       -2.45319   0.00039   0.00595   0.87667   0.88175  -1.57144
   D40        2.05423   0.00056   0.03465   0.39257   0.42113   2.47535
   D41       -0.10100   0.00026   0.03566   0.42519   0.45598   0.35497
   D42       -2.12834   0.00049   0.03349   0.41245   0.44328  -1.68506
   D43       -1.30106  -0.00042   0.00172   0.23072   0.22837  -1.07269
   D44        2.82689  -0.00072   0.00273   0.26335   0.26322   3.09012
   D45        0.79955  -0.00048   0.00056   0.25060   0.25053   1.05008
   D46       -0.69806  -0.00004  -0.01238   0.04194   0.02949  -0.66857
   D47       -2.90980   0.00012  -0.01296   0.04568   0.03276  -2.87704
   D48        1.38580  -0.00011  -0.01298   0.05786   0.04492   1.43072
   D49        2.48446  -0.00001  -0.01250   0.03852   0.02595   2.51041
   D50        0.27272   0.00015  -0.01308   0.04226   0.02921   0.30193
   D51       -1.71487  -0.00008  -0.01310   0.05444   0.04137  -1.67349
   D52       -3.08297   0.00002   0.00134  -0.01169  -0.01037  -3.09333
   D53        0.01780   0.00003   0.00147  -0.00856  -0.00709   0.01072
   D54       -1.07238  -0.00033   0.00630  -0.04012  -0.03382  -1.10620
   D55        3.11612  -0.00033   0.00513  -0.03285  -0.02771   3.08841
   D56        1.03272  -0.00032   0.00521  -0.03158  -0.02635   1.00637
   D57        1.09680   0.00032   0.00580  -0.05911  -0.05332   1.04347
   D58       -0.99790   0.00032   0.00463  -0.05184  -0.04721  -1.04510
   D59       -3.08129   0.00032   0.00471  -0.05056  -0.04585  -3.12714
   D60       -3.10737  -0.00001   0.00654  -0.05818  -0.05166   3.12416
   D61        1.08112  -0.00001   0.00537  -0.05090  -0.04554   1.03559
   D62       -1.00227   0.00000   0.00545  -0.04963  -0.04418  -1.04645
   D63       -0.59727  -0.00029  -0.00086  -0.07565  -0.07578  -0.67304
   D64        1.57821   0.00001  -0.00112  -0.11088  -0.11212   1.46610
   D65       -2.69436  -0.00018  -0.00156  -0.10167  -0.10391  -2.79827
   D66       -2.81482  -0.00006   0.00071  -0.08044  -0.07900  -2.89382
   D67       -0.63934   0.00023   0.00045  -0.11567  -0.11533  -0.75468
   D68        1.37127   0.00005   0.00001  -0.10646  -0.10713   1.26414
   D69        1.36380   0.00001  -0.00012  -0.08430  -0.08363   1.28017
   D70       -2.74391   0.00031  -0.00038  -0.11954  -0.11997  -2.86388
   D71       -0.73330   0.00012  -0.00082  -0.11033  -0.11176  -0.84506
         Item               Value     Threshold  Converged?
 Maximum Force            0.001548     0.000450     NO 
 RMS     Force            0.000306     0.000300     NO 
 Maximum Displacement     2.049222     0.001800     NO 
 RMS     Displacement     0.636044     0.001200     NO 
 Predicted change in Energy=-1.433045D-03
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Fri Jul  2 16:09:29 2021, MaxMem=  4294967296 cpu:         1.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.479470   -0.973253   -0.892043
      2          6           0       -2.163207   -2.174070   -0.026947
      3          6           0       -3.122630   -2.342666    1.153867
      4          1           0       -2.746590   -3.137561    1.789920
      5          1           0       -4.122684   -2.632099    0.845459
      6          1           0       -3.195227   -1.424072    1.730021
      7          7           0       -0.763444   -2.037470    0.380413
      8          1           0       -2.269511   -3.048096   -0.663553
      9          1           0       -0.231267   -2.841716    0.082313
     10          1           0       -0.683676   -2.028746    1.388793
     11          8           0       -3.636745   -0.847057   -1.476210
     12          1           0       -4.247690   -1.573503   -1.346863
     13          8           0       -1.634052   -0.103938   -1.075799
     14         29           0        0.122612   -0.231949   -0.170242
     15         17           0        0.414144    2.039241   -0.156172
     16          6           0        2.818179   -0.378190   -1.263328
     17          6           0        3.011924   -0.046426    0.199426
     18          6           0        4.318648   -0.547717    0.793209
     19          1           0        4.376130   -1.631642    0.778744
     20          1           0        4.393290   -0.218432    1.824227
     21          1           0        5.162830   -0.148961    0.243345
     22          7           0        1.821489   -0.535664    0.912325
     23          1           0        2.981766    1.039150    0.246491
     24          1           0        1.944039   -1.517397    1.118780
     25          1           0        1.746358   -0.068518    1.804423
     26          8           0        3.910785   -0.293907   -1.984354
     27          1           0        3.706751   -0.474916   -2.907851
     28          8           0        1.736668   -0.657627   -1.732913
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.513399   0.000000
     3  C    2.544543   1.530764   0.000000
     4  H    3.456662   2.137676   1.085277   0.000000
     5  H    2.910470   2.193270   1.085815   1.743884   0.000000
     6  H    2.755135   2.171290   1.086757   1.772261   1.761237
     7  N    2.386723   1.464219   2.501427   2.670165   3.443014
     8  H    2.097919   1.086503   2.128018   2.501028   2.425783
     9  H    3.081387   2.046969   3.123661   3.054554   3.971077
    10  H    3.088876   2.052912   2.470270   2.376129   3.533556
    11  O    1.302483   2.456144   3.068952   4.087345   2.968612
    12  H    1.921916   2.539278   2.847986   3.813003   2.437730
    13  O    1.226461   2.380240   3.492732   4.318907   4.034367
    14  Cu   2.800243   3.002888   4.091453   4.529585   4.981456
    15  Cl   4.241418   4.940792   5.781530   6.369991   6.588435
    16  C    5.343879   5.437649   6.707847   6.921208   7.596227
    17  C    5.675009   5.600008   6.619398   6.726461   7.616147
    18  C    7.016805   6.732913   7.663193   7.590673   8.695024
    19  H    7.086907   6.611073   7.541729   7.350062   8.557756
    20  H    7.428506   7.087948   7.839056   7.713649   8.905368
    21  H    7.770027   7.605586   8.619179   8.595497   9.630643
    22  N    4.684600   4.409581   5.269527   5.329858   6.303387
    23  H    5.930525   6.072092   7.037305   7.255422   8.019354
    24  H    4.889472   4.314322   5.133560   5.007730   6.174333
    25  H    5.093829   4.803328   5.413133   5.441123   6.475894
    26  O    6.518436   6.652806   7.969615   8.164077   8.832417
    27  H    6.525423   6.755970   8.162505   8.414532   8.946553
    28  O    4.310743   4.518733   5.897935   6.217719   6.699145
                    6          7          8          9         10
     6  H    0.000000
     7  N    2.848029   0.000000
     8  H    3.037039   2.092718   0.000000
     9  H    3.675557   1.009400   2.180218   0.000000
    10  H    2.605754   1.011568   2.786767   1.603896   0.000000
    11  O    3.287522   3.622153   2.715569   4.243223   4.280800
    12  H    3.255338   3.916468   2.560182   4.447760   4.515889
    13  O    3.471692   2.572363   3.040036   3.287013   3.268380
    14  Cu   4.005024   2.085239   3.727773   2.645732   2.511806
    15  Cl   5.346009   4.277172   5.774118   4.929216   4.487832
    16  C    6.798166   4.275876   5.776913   4.144736   4.692662
    17  C    6.539829   4.272051   6.135822   4.283182   4.359088
    18  C    7.622593   5.312007   7.195685   5.144854   5.250848
    19  H    7.633705   5.170936   6.946301   4.814291   5.111896
    20  H    7.684272   5.655564   7.654343   5.594855   5.407626
    21  H    8.584477   6.221413   8.029143   6.031015   6.247182
    22  N    5.159974   3.036483   5.052918   3.196967   2.955024
    23  H    6.813484   4.848724   6.716373   5.040997   4.914499
    24  H    5.176329   2.854142   4.824288   2.749553   2.690589
    25  H    5.124678   3.493376   5.576378   3.816711   3.149651
    26  O    8.097485   5.520919   6.893919   5.283846   5.957924
    27  H    8.369472   5.765145   6.882865   5.481862   6.336512
    28  O    6.074779   3.552559   4.786162   3.455150   4.181277
                   11         12         13         14         15
    11  O    0.000000
    12  H    0.957971   0.000000
    13  O    2.173324   3.010681   0.000000
    14  Cu   4.026994   4.720566   1.980477   0.000000
    15  Cl   5.146156   6.016840   3.103875   2.289867   0.000000
    16  C    6.475431   7.166747   4.464610   2.912440   3.584572
    17  C    6.903157   7.577927   4.818153   2.918767   3.350361
    18  C    8.278173   8.888998   6.254979   4.316788   4.778998
    19  H    8.361014   8.882108   6.472672   4.577349   5.481494
    20  H    8.704569   9.303685   6.689701   4.713468   4.985245
    21  H    8.993149   9.649662   6.923855   5.057840   5.243840
    22  N    5.966103   6.558656   4.009960   2.037247   3.122889
    23  H    7.094376   7.850463   4.935674   3.156599   2.784780
    24  H    6.191000   6.664837   4.429083   2.575180   4.076242
    25  H    6.351887   6.937160   4.441182   2.561750   3.171966
    26  O    7.584813   8.282781   5.621990   4.200606   4.583920
    27  H    7.490996   8.180263   5.658464   4.516590   4.973328
    28  O    5.382876   6.066334   3.478523   2.286552   3.392385
                   16         17         18         19         20
    16  C    0.000000
    17  C    1.512367   0.000000
    18  C    2.551370   1.520328   0.000000
    19  H    2.858043   2.170155   1.085544   0.000000
    20  H    3.469798   2.139564   1.084896   1.757979   0.000000
    21  H    2.796426   2.153796   1.083513   1.761787   1.759605
    22  N    2.398261   1.471297   2.500028   2.783020   2.747064
    23  H    2.077298   1.087014   2.145763   3.059521   2.462349
    24  H    2.781431   2.036995   2.585545   2.458402   2.860733
    25  H    3.264322   2.044056   2.805149   3.226619   2.651248
    26  O    1.311780   2.374466   2.818799   3.104962   3.839765
    27  H    1.871729   3.212718   3.752008   3.921361   4.788495
    28  O    1.211718   2.394530   3.613860   3.771456   4.461364
                   21         22         23         24         25
    21  H    0.000000
    22  N    3.429524   0.000000
    23  H    2.483678   2.066305   0.000000
    24  H    3.605499   1.010664   2.893734   0.000000
    25  H    3.757090   1.009806   2.276031   1.615064   0.000000
    26  O    2.559545   3.579714   2.759852   3.872268   4.369253
    27  H    3.486610   4.260475   3.573216   4.517486   5.119945
    28  O    3.987846   2.649406   2.889179   2.985693   3.586068
                   26         27         28
    26  O    0.000000
    27  H    0.962934   0.000000
    28  O    2.218625   2.301106   0.000000
 Stoichiometry    C6H14ClCuN2O4(1+,2)
 Framework group  C1[X(C6H14ClCuN2O4)]
 Deg. of freedom    78
 Full point group                 C1      NOp   1
 RotChk:  IX=0 Diff= 7.81D-01
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        2.804744    0.389060    0.565340
      2          6           0        2.788417   -1.104531    0.321833
      3          6           0        3.795141   -1.559083   -0.737945
      4          1           0        3.623725   -2.610648   -0.944473
      5          1           0        4.825133   -1.466614   -0.406945
      6          1           0        3.678493   -0.988069   -1.655211
      7          7           0        1.405707   -1.458699   -0.004689
      8          1           0        3.067762   -1.572305    1.261856
      9          1           0        1.057116   -2.147532    0.645604
     10          1           0        1.355266   -1.904251   -0.911446
     11          8           0        3.887614    0.998407    0.955916
     12          1           0        4.648184    0.435875    1.106909
     13          8           0        1.782340    1.050449    0.418842
     14         29           0        0.125044    0.173032   -0.218180
     15         17           0       -0.663307    2.094863   -1.181798
     16          6           0       -2.501179   -0.055358    1.020004
     17          6           0       -2.721301   -0.438679   -0.426324
     18          6           0       -3.866198   -1.412602   -0.654541
     19          1           0       -3.681798   -2.368248   -0.173767
     20          1           0       -3.982213   -1.585998   -1.719188
     21          1           0       -4.793458   -1.004848   -0.269929
     22          7           0       -1.431762   -0.922618   -0.943632
     23          1           0       -2.931752    0.498500   -0.935250
     24          1           0       -1.327077   -1.898136   -0.701046
     25          1           0       -1.436472   -0.883284   -1.952661
     26          8           0       -3.605633    0.098096    1.710945
     27          1           0       -3.393345    0.382401    2.606124
     28          8           0       -1.398695    0.132915    1.486205
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.9107111      0.2996066      0.2795347
 Leave Link  202 at Fri Jul  2 16:09:29 2021, MaxMem=  4294967296 cpu:         0.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l301.exe)
 Standard basis: 6-31++G(d,p) (6D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   387 symmetry adapted cartesian basis functions of A   symmetry.
 There are   384 symmetry adapted basis functions of A   symmetry.
   384 basis functions,   669 primitive gaussians,   387 cartesian basis functions
    71 alpha electrons       70 beta electrons
       nuclear repulsion energy      1561.3859916086 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   28 NActive=   28 NUniq=   28 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   28.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      28
 GePol: Total number of spheres                      =      28
 GePol: Number of exposed spheres                    =      28 (100.00%)
 GePol: Number of points                             =    2186
 GePol: Average weight of points                     =       0.14
 GePol: Minimum weight of points                     =   0.29D-09
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     143
 GePol: Fraction of low-weight points (<1% of avg)   =       6.54%
 GePol: Cavity surface area                          =    297.042 Ang**2
 GePol: Cavity volume                                =    305.542 Ang**3
 Leave Link  301 at Fri Jul  2 16:09:29 2021, MaxMem=  4294967296 cpu:         0.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   384 RedAO= T EigKep=  2.27D-06  NBF=   384
 NBsUse=   383 1.00D-06 EigRej=  4.71D-07 NBFU=   383
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   382   382   382   382   383 MxSgAt=    28 MxSgA2=    28.
 Leave Link  302 at Fri Jul  2 16:09:30 2021, MaxMem=  4294967296 cpu:         6.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Fri Jul  2 16:09:30 2021, MaxMem=  4294967296 cpu:         2.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l401.exe)
 Initial guess from the checkpoint file:  "/gpfs/scratch/acf6/Gau-24394.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.964318    0.262447    0.033554    0.009325 Ang=  30.70 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7543 S= 0.5021
 Generating alternative initial guess.
 ExpMin= 1.22D-02 ExpMax= 7.68D+04 ExpMxC= 1.15D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Harris En= -2748.05628643328    
 Leave Link  401 at Fri Jul  2 16:09:34 2021, MaxMem=  4294967296 cpu:        55.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=      476945 IEndB=      476945 NGot=  4294967296 MDV=  4294657148
 LenX=  4294657148 LenY=  4294506938
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 870000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    14335788.
 Iteration    1 A*A^-1 deviation from unit magnitude is 7.88D-15 for   2181.
 Iteration    1 A*A^-1 deviation from orthogonality  is 3.71D-15 for   1575    635.
 Iteration    1 A^-1*A deviation from unit magnitude is 7.44D-15 for   2174.
 Iteration    1 A^-1*A deviation from orthogonality  is 2.12D-12 for   1845   1836.
 E= -2746.66229036610    
 DIIS: error= 6.29D-02 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2746.66229036610     IErMin= 1 ErrMin= 6.29D-02
 ErrMax= 6.29D-02  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.49D+00 BMatP= 5.49D+00
 IDIUse=3 WtCom= 3.71D-01 WtEn= 6.29D-01
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Recover alternate guess density for next cycle.
 RMSDP=7.77D-02 MaxDP=1.02D+01              OVMax= 0.00D+00

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  6.98D-02    CP:  7.32D-01
 E= -2745.05363607613     Delta-E=        1.608654289968 Rises=F Damp=F
 Switch densities from cycles 1 and 2 for lowest energy.
 DIIS: error= 5.58D-02 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 1 EnMin= -2746.66229036610     IErMin= 2 ErrMin= 5.58D-02
 ErrMax= 5.58D-02  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.99D+01 BMatP= 5.49D+00
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.790D+00 0.210D+00
 Coeff:      0.790D+00 0.210D+00
 Gap=    -0.011 Goal=   None    Shift=    0.000
 Gap=     0.658 Goal=   None    Shift=    0.000
 RMSDP=1.21D-01 MaxDP=1.44D+01 DE= 1.61D+00 OVMax= 5.20D-01

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  4.10D-02    CP:  9.33D-01 -6.41D-02
 E= -2747.06402025794     Delta-E=       -2.010384181810 Rises=F Damp=F
 DIIS: error= 3.14D-02 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2747.06402025794     IErMin= 3 ErrMin= 3.14D-02
 ErrMax= 3.14D-02  0.00D+00 EMaxC= 1.00D+00 BMatC= 4.77D+00 BMatP= 5.49D+00
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.103D+00 0.281D+00 0.616D+00
 Coeff:      0.103D+00 0.281D+00 0.616D+00
 Gap=     0.328 Goal=   None    Shift=    0.000
 Gap=     0.202 Goal=   None    Shift=    0.000
 RMSDP=5.38D-02 MaxDP=9.61D+00 DE=-2.01D+00 OVMax= 2.26D-01

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  1.19D-02    CP:  5.78D-01  1.37D-01  4.49D-01
 E= -2747.56183534948     Delta-E=       -0.497815091531 Rises=F Damp=F
 DIIS: error= 3.93D-03 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2747.56183534948     IErMin= 4 ErrMin= 3.93D-03
 ErrMax= 3.93D-03  0.00D+00 EMaxC= 1.00D+00 BMatC= 6.16D-02 BMatP= 4.77D+00
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.423D-02 0.332D-01 0.139D-01 0.957D+00
 Coeff:     -0.423D-02 0.332D-01 0.139D-01 0.957D+00
 Gap=     0.317 Goal=   None    Shift=    0.000
 Gap=     0.275 Goal=   None    Shift=    0.000
 RMSDP=9.81D-03 MaxDP=1.75D+00 DE=-4.98D-01 OVMax= 9.44D-02

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  3.26D-03    CP:  5.17D-01  1.79D-01  3.58D-01  1.11D+00
 E= -2747.57940870959     Delta-E=       -0.017573360118 Rises=F Damp=F
 DIIS: error= 1.65D-03 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2747.57940870959     IErMin= 5 ErrMin= 1.65D-03
 ErrMax= 1.65D-03  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.79D-02 BMatP= 6.16D-02
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.360D-02-0.184D-02-0.495D-02 0.394D+00 0.616D+00
 Coeff:     -0.360D-02-0.184D-02-0.495D-02 0.394D+00 0.616D+00
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.287 Goal=   None    Shift=    0.000
 RMSDP=2.94D-03 MaxDP=5.56D-01 DE=-1.76D-02 OVMax= 2.97D-02

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  9.66D-04    CP:  5.37D-01  1.70D-01  3.78D-01  1.10D+00  8.63D-01
 E= -2747.58526896962     Delta-E=       -0.005860260022 Rises=F Damp=F
 DIIS: error= 1.44D-03 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2747.58526896962     IErMin= 6 ErrMin= 1.44D-03
 ErrMax= 1.44D-03  0.00D+00 EMaxC= 1.00D+00 BMatC= 7.46D-03 BMatP= 2.79D-02
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.182D-02-0.507D-02 0.189D-01 0.356D-01 0.203D+00 0.749D+00
 Coeff:     -0.182D-02-0.507D-02 0.189D-01 0.356D-01 0.203D+00 0.749D+00
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=2.31D-03 MaxDP=3.49D-01 DE=-5.86D-03 OVMax= 1.35D-02

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  5.89D-04    CP:  5.48D-01  1.51D-01  4.02D-01  1.07D+00  7.65D-01
                    CP:  1.25D+00
 E= -2747.58674516079     Delta-E=       -0.001476191175 Rises=F Damp=F
 DIIS: error= 6.52D-04 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2747.58674516079     IErMin= 7 ErrMin= 6.52D-04
 ErrMax= 6.52D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.88D-03 BMatP= 7.46D-03
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.377D-04-0.268D-02 0.189D-01-0.929D-01-0.100D+00 0.226D+00
 Coeff-Com:  0.951D+00
 Coeff:     -0.377D-04-0.268D-02 0.189D-01-0.929D-01-0.100D+00 0.226D+00
 Coeff:      0.951D+00
 Gap=     0.332 Goal=   None    Shift=    0.000
 Gap=     0.297 Goal=   None    Shift=    0.000
 RMSDP=1.88D-03 MaxDP=3.24D-01 DE=-1.48D-03 OVMax= 1.65D-02

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  2.69D-04    CP:  5.58D-01  1.39D-01  4.21D-01  1.05D+00  7.00D-01
                    CP:  1.48D+00  1.46D+00
 E= -2747.58730176639     Delta-E=       -0.000556605601 Rises=F Damp=F
 DIIS: error= 1.71D-04 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2747.58730176639     IErMin= 8 ErrMin= 1.71D-04
 ErrMax= 1.71D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.01D-04 BMatP= 1.88D-03
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.188D-03-0.161D-03 0.222D-02-0.186D-01-0.581D-01-0.132D+00
 Coeff-Com:  0.298D+00 0.908D+00
 Coeff:      0.188D-03-0.161D-03 0.222D-02-0.186D-01-0.581D-01-0.132D+00
 Coeff:      0.298D+00 0.908D+00
 Gap=     0.332 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=4.02D-04 MaxDP=6.31D-02 DE=-5.57D-04 OVMax= 7.78D-03

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  1.38D-04    CP:  5.59D-01  1.36D-01  4.26D-01  1.04D+00  6.85D-01
                    CP:  1.44D+00  1.70D+00  1.36D+00
 E= -2747.58739673821     Delta-E=       -0.000094971814 Rises=F Damp=F
 DIIS: error= 1.04D-04 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2747.58739673821     IErMin= 9 ErrMin= 1.04D-04
 ErrMax= 1.04D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 3.68D-05 BMatP= 2.01D-04
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.733D-04 0.183D-03-0.810D-03 0.502D-02-0.761D-02-0.755D-01
 Coeff-Com: -0.797D-02 0.362D+00 0.725D+00
 Coeff:      0.733D-04 0.183D-03-0.810D-03 0.502D-02-0.761D-02-0.755D-01
 Coeff:     -0.797D-02 0.362D+00 0.725D+00
 Gap=     0.332 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=1.33D-04 MaxDP=2.78D-02 DE=-9.50D-05 OVMax= 2.09D-03

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  5.46D-05    CP:  5.60D-01  1.35D-01  4.27D-01  1.04D+00  6.76D-01
                    CP:  1.41D+00  1.73D+00  1.63D+00  1.34D+00
 E= -2747.58741362021     Delta-E=       -0.000016882002 Rises=F Damp=F
 DIIS: error= 7.84D-05 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2747.58741362021     IErMin=10 ErrMin= 7.84D-05
 ErrMax= 7.84D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 8.30D-06 BMatP= 3.68D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.267D-04 0.151D-04 0.722D-06 0.271D-02 0.930D-02 0.173D-01
 Coeff-Com: -0.677D-01-0.133D+00 0.102D+00 0.107D+01
 Coeff:     -0.267D-04 0.151D-04 0.722D-06 0.271D-02 0.930D-02 0.173D-01
 Coeff:     -0.677D-01-0.133D+00 0.102D+00 0.107D+01
 Gap=     0.332 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=1.22D-04 MaxDP=2.13D-02 DE=-1.69D-05 OVMax= 1.75D-03

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  2.92D-05    CP:  5.60D-01  1.35D-01  4.28D-01  1.03D+00  6.69D-01
                    CP:  1.36D+00  1.77D+00  1.83D+00  1.77D+00  1.39D+00
 E= -2747.58742365458     Delta-E=       -0.000010034369 Rises=F Damp=F
 DIIS: error= 6.60D-05 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2747.58742365458     IErMin=11 ErrMin= 6.60D-05
 ErrMax= 6.60D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 3.34D-06 BMatP= 8.30D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.189D-04-0.266D-04 0.200D-03-0.378D-03 0.305D-02 0.153D-01
 Coeff-Com: -0.104D-01-0.857D-01-0.109D+00 0.188D+00 0.999D+00
 Coeff:     -0.189D-04-0.266D-04 0.200D-03-0.378D-03 0.305D-02 0.153D-01
 Coeff:     -0.104D-01-0.857D-01-0.109D+00 0.188D+00 0.999D+00
 Gap=     0.332 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=6.26D-05 MaxDP=1.44D-02 DE=-1.00D-05 OVMax= 1.46D-03

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  1.19D-05    CP:  5.59D-01  1.35D-01  4.28D-01  1.03D+00  6.68D-01
                    CP:  1.34D+00  1.77D+00  1.91D+00  1.94D+00  1.62D+00
                    CP:  1.57D+00
 E= -2747.58742979397     Delta-E=       -0.000006139393 Rises=F Damp=F
 DIIS: error= 5.74D-05 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2747.58742979397     IErMin=12 ErrMin= 5.74D-05
 ErrMax= 5.74D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.43D-06 BMatP= 3.34D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.306D-05-0.116D-04 0.220D-04-0.185D-02-0.534D-02-0.801D-02
 Coeff-Com:  0.446D-01 0.673D-01-0.974D-01-0.652D+00 0.256D+00 0.140D+01
 Coeff:      0.306D-05-0.116D-04 0.220D-04-0.185D-02-0.534D-02-0.801D-02
 Coeff:      0.446D-01 0.673D-01-0.974D-01-0.652D+00 0.256D+00 0.140D+01
 Gap=     0.332 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=7.16D-05 MaxDP=1.55D-02 DE=-6.14D-06 OVMax= 2.33D-03

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  1.06D-05    CP:  5.59D-01  1.35D-01  4.28D-01  1.03D+00  6.67D-01
                    CP:  1.31D+00  1.78D+00  1.95D+00  2.09D+00  1.85D+00
                    CP:  2.42D+00  2.55D+00
 E= -2747.58743775631     Delta-E=       -0.000007962339 Rises=F Damp=F
 DIIS: error= 4.40D-05 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2747.58743775631     IErMin=13 ErrMin= 4.40D-05
 ErrMax= 4.40D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.51D-06 BMatP= 2.43D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.190D-04 0.272D-04-0.264D-03-0.498D-03-0.561D-02-0.183D-01
 Coeff-Com:  0.340D-01 0.118D+00 0.577D-01-0.500D+00-0.876D+00 0.586D+00
 Coeff-Com:  0.161D+01
 Coeff:      0.190D-04 0.272D-04-0.264D-03-0.498D-03-0.561D-02-0.183D-01
 Coeff:      0.340D-01 0.118D+00 0.577D-01-0.500D+00-0.876D+00 0.586D+00
 Coeff:      0.161D+01
 Gap=     0.331 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=1.10D-04 MaxDP=2.13D-02 DE=-7.96D-06 OVMax= 3.60D-03

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  3.56D-05    CP:  5.58D-01  1.35D-01  4.28D-01  1.03D+00  6.67D-01
                    CP:  1.29D+00  1.77D+00  1.97D+00  2.26D+00  1.96D+00
                    CP:  3.00D+00  3.00D+00  2.56D+00
 E= -2747.58744590048     Delta-E=       -0.000008144170 Rises=F Damp=F
 DIIS: error= 2.09D-05 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -2747.58744590048     IErMin=14 ErrMin= 2.09D-05
 ErrMax= 2.09D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 5.78D-07 BMatP= 1.51D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.167D-04 0.211D-04-0.114D-03 0.463D-03 0.560D-03-0.145D-02
 Coeff-Com: -0.105D-01 0.538D-02 0.686D-01 0.155D+00-0.495D+00-0.542D+00
 Coeff-Com:  0.722D+00 0.110D+01
 Coeff:      0.167D-04 0.211D-04-0.114D-03 0.463D-03 0.560D-03-0.145D-02
 Coeff:     -0.105D-01 0.538D-02 0.686D-01 0.155D+00-0.495D+00-0.542D+00
 Coeff:      0.722D+00 0.110D+01
 Gap=     0.331 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=7.45D-05 MaxDP=1.32D-02 DE=-8.14D-06 OVMax= 2.31D-03

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  1.03D-05    CP:  5.58D-01  1.35D-01  4.28D-01  1.03D+00  6.68D-01
                    CP:  1.27D+00  1.78D+00  1.96D+00  2.34D+00  1.95D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  1.88D+00
 E= -2747.58744840301     Delta-E=       -0.000002502529 Rises=F Damp=F
 DIIS: error= 8.04D-06 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -2747.58744840301     IErMin=15 ErrMin= 8.04D-06
 ErrMax= 8.04D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.52D-07 BMatP= 5.78D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.398D-05-0.830D-05 0.472D-04 0.399D-03 0.222D-02 0.557D-02
 Coeff-Com: -0.163D-01-0.382D-01 0.884D-02 0.249D+00 0.118D+00-0.461D+00
 Coeff-Com: -0.306D+00 0.485D+00 0.952D+00
 Coeff:     -0.398D-05-0.830D-05 0.472D-04 0.399D-03 0.222D-02 0.557D-02
 Coeff:     -0.163D-01-0.382D-01 0.884D-02 0.249D+00 0.118D+00-0.461D+00
 Coeff:     -0.306D+00 0.485D+00 0.952D+00
 Gap=     0.331 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=4.21D-05 MaxDP=7.25D-03 DE=-2.50D-06 OVMax= 1.05D-03

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  4.95D-06    CP:  5.57D-01  1.36D-01  4.27D-01  1.04D+00  6.69D-01
                    CP:  1.27D+00  1.78D+00  1.95D+00  2.36D+00  1.93D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.28D+00  1.62D+00
 E= -2747.58744880375     Delta-E=       -0.000000400742 Rises=F Damp=F
 DIIS: error= 2.33D-06 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -2747.58744880375     IErMin=16 ErrMin= 2.33D-06
 ErrMax= 2.33D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 3.19D-08 BMatP= 1.52D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.228D-05-0.257D-05 0.610D-04 0.989D-05 0.473D-03 0.152D-02
 Coeff-Com: -0.341D-02-0.116D-01-0.760D-02 0.451D-01 0.100D+00-0.409D-01
 Coeff-Com: -0.185D+00-0.292D-01 0.253D+00 0.878D+00
 Coeff:     -0.228D-05-0.257D-05 0.610D-04 0.989D-05 0.473D-03 0.152D-02
 Coeff:     -0.341D-02-0.116D-01-0.760D-02 0.451D-01 0.100D+00-0.409D-01
 Coeff:     -0.185D+00-0.292D-01 0.253D+00 0.878D+00
 Gap=     0.331 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=3.67D-06 MaxDP=4.09D-04 DE=-4.01D-07 OVMax= 1.74D-04

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  1.02D-06    CP:  5.57D-01  1.36D-01  4.27D-01  1.04D+00  6.69D-01
                    CP:  1.27D+00  1.78D+00  1.95D+00  2.37D+00  1.94D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.33D+00  1.76D+00
                    CP:  1.20D+00
 E= -2747.58744882820     Delta-E=       -0.000000024454 Rises=F Damp=F
 DIIS: error= 1.59D-06 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -2747.58744882820     IErMin=17 ErrMin= 1.59D-06
 ErrMax= 1.59D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 5.64D-09 BMatP= 3.19D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.921D-06-0.512D-06 0.378D-05-0.591D-04-0.365D-03-0.941D-03
 Coeff-Com:  0.294D-02 0.636D-02-0.302D-02-0.458D-01-0.539D-02 0.949D-01
 Coeff-Com:  0.259D-01-0.116D+00-0.161D+00 0.204D+00 0.998D+00
 Coeff:     -0.921D-06-0.512D-06 0.378D-05-0.591D-04-0.365D-03-0.941D-03
 Coeff:      0.294D-02 0.636D-02-0.302D-02-0.458D-01-0.539D-02 0.949D-01
 Coeff:      0.259D-01-0.116D+00-0.161D+00 0.204D+00 0.998D+00
 Gap=     0.331 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=2.20D-06 MaxDP=4.66D-04 DE=-2.45D-08 OVMax= 6.12D-05

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  5.88D-07    CP:  5.57D-01  1.36D-01  4.27D-01  1.04D+00  6.69D-01
                    CP:  1.27D+00  1.78D+00  1.96D+00  2.38D+00  1.95D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.35D+00  1.79D+00
                    CP:  1.25D+00  1.36D+00
 E= -2747.58744883572     Delta-E=       -0.000000007518 Rises=F Damp=F
 DIIS: error= 1.39D-06 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=18 EnMin= -2747.58744883572     IErMin=18 ErrMin= 1.39D-06
 ErrMax= 1.39D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.18D-09 BMatP= 5.64D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.450D-06 0.123D-05-0.162D-04 0.863D-05-0.823D-04-0.248D-03
 Coeff-Com:  0.733D-03 0.233D-02 0.173D-02-0.912D-02-0.202D-01 0.817D-02
 Coeff-Com:  0.360D-01 0.823D-02-0.497D-01-0.189D+00-0.210D-01 0.123D+01
 Coeff:      0.450D-06 0.123D-05-0.162D-04 0.863D-05-0.823D-04-0.248D-03
 Coeff:      0.733D-03 0.233D-02 0.173D-02-0.912D-02-0.202D-01 0.817D-02
 Coeff:      0.360D-01 0.823D-02-0.497D-01-0.189D+00-0.210D-01 0.123D+01
 Gap=     0.331 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=1.95D-06 MaxDP=3.89D-04 DE=-7.52D-09 OVMax= 5.08D-05

 Cycle  19  Pass 1  IDiag  1:
 RMSU=  4.46D-07    CP:  5.57D-01  1.36D-01  4.27D-01  1.04D+00  6.69D-01
                    CP:  1.27D+00  1.78D+00  1.96D+00  2.38D+00  1.95D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.36D+00  1.79D+00
                    CP:  1.25D+00  1.45D+00  1.67D+00
 E= -2747.58744884014     Delta-E=       -0.000000004419 Rises=F Damp=F
 DIIS: error= 1.18D-06 at cycle  19 NSaved=  19.
 NSaved=19 IEnMin=19 EnMin= -2747.58744884014     IErMin=19 ErrMin= 1.18D-06
 ErrMax= 1.18D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.19D-09 BMatP= 2.18D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.452D-06 0.238D-06-0.801D-06 0.116D-04 0.115D-03 0.303D-03
 Coeff-Com: -0.101D-02-0.220D-02 0.987D-03 0.150D-01 0.331D-02-0.312D-01
 Coeff-Com: -0.115D-01 0.382D-01 0.586D-01-0.609D-01-0.348D+00-0.729D-01
 Coeff-Com:  0.141D+01
 Coeff:      0.452D-06 0.238D-06-0.801D-06 0.116D-04 0.115D-03 0.303D-03
 Coeff:     -0.101D-02-0.220D-02 0.987D-03 0.150D-01 0.331D-02-0.312D-01
 Coeff:     -0.115D-01 0.382D-01 0.586D-01-0.609D-01-0.348D+00-0.729D-01
 Coeff:      0.141D+01
 Gap=     0.331 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=9.00D-07 MaxDP=1.07D-04 DE=-4.42D-09 OVMax= 5.36D-05

 Cycle  20  Pass 1  IDiag  1:
 RMSU=  2.92D-07    CP:  5.57D-01  1.36D-01  4.27D-01  1.04D+00  6.69D-01
                    CP:  1.27D+00  1.78D+00  1.96D+00  2.38D+00  1.96D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.36D+00  1.78D+00
                    CP:  1.24D+00  1.49D+00  2.22D+00  2.12D+00
 E= -2747.58744884375     Delta-E=       -0.000000003611 Rises=F Damp=F
 DIIS: error= 8.97D-07 at cycle  20 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.58744884375     IErMin=20 ErrMin= 8.97D-07
 ErrMax= 8.97D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 7.39D-10 BMatP= 1.19D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.169D-06-0.104D-05 0.118D-04 0.263D-05 0.991D-04 0.245D-03
 Coeff-Com: -0.884D-03-0.231D-02-0.727D-03 0.112D-01 0.150D-01-0.158D-01
 Coeff-Com: -0.290D-01 0.681D-02 0.537D-01 0.112D+00-0.856D-01-0.910D+00
 Coeff-Com:  0.406D+00 0.144D+01
 Coeff:     -0.169D-06-0.104D-05 0.118D-04 0.263D-05 0.991D-04 0.245D-03
 Coeff:     -0.884D-03-0.231D-02-0.727D-03 0.112D-01 0.150D-01-0.158D-01
 Coeff:     -0.290D-01 0.681D-02 0.537D-01 0.112D+00-0.856D-01-0.910D+00
 Coeff:      0.406D+00 0.144D+01
 Gap=     0.331 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=1.06D-06 MaxDP=1.18D-04 DE=-3.61D-09 OVMax= 6.71D-05

 Cycle  21  Pass 1  IDiag  1:
 Restarting incremental Fock formation.
 E= -2747.58744884646     Delta-E=       -0.000000002708 Rises=F Damp=F
 DIIS: error= 5.48D-07 at cycle  21 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.58744884646     IErMin=20 ErrMin= 5.48D-07
 ErrMax= 5.48D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 3.31D-10 BMatP= 7.39D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.339D-06 0.501D-05-0.235D-05-0.617D-04-0.187D-03 0.482D-03
 Coeff-Com:  0.117D-02-0.489D-03-0.775D-02-0.736D-03 0.170D-01 0.382D-02
 Coeff-Com: -0.237D-01-0.280D-01 0.566D-01 0.223D+00-0.165D+00-0.866D+00
 Coeff-Com:  0.385D+00 0.140D+01
 Coeff:     -0.339D-06 0.501D-05-0.235D-05-0.617D-04-0.187D-03 0.482D-03
 Coeff:      0.117D-02-0.489D-03-0.775D-02-0.736D-03 0.170D-01 0.382D-02
 Coeff:     -0.237D-01-0.280D-01 0.566D-01 0.223D+00-0.165D+00-0.866D+00
 Coeff:      0.385D+00 0.140D+01
 Gap=     0.331 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=1.16D-06 MaxDP=1.69D-04 DE=-2.71D-09 OVMax= 6.14D-05

 Cycle  22  Pass 1  IDiag  1:
 RMSU=  8.61D-07    CP:  1.00D+00
 E= -2747.58744884802     Delta-E=       -0.000000001566 Rises=F Damp=F
 DIIS: error= 2.18D-07 at cycle  22 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.58744884802     IErMin=20 ErrMin= 2.18D-07
 ErrMax= 2.18D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 8.55D-11 BMatP= 3.31D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.232D-05 0.919D-06-0.297D-04-0.728D-04 0.291D-03 0.774D-03
 Coeff-Com:  0.155D-03-0.392D-02-0.377D-02 0.659D-02 0.771D-02-0.646D-02
 Coeff-Com: -0.172D-01-0.200D-01 0.729D-01 0.228D+00-0.326D+00-0.356D+00
 Coeff-Com:  0.328D+00 0.109D+01
 Coeff:     -0.232D-05 0.919D-06-0.297D-04-0.728D-04 0.291D-03 0.774D-03
 Coeff:      0.155D-03-0.392D-02-0.377D-02 0.659D-02 0.771D-02-0.646D-02
 Coeff:     -0.172D-01-0.200D-01 0.729D-01 0.228D+00-0.326D+00-0.356D+00
 Coeff:      0.328D+00 0.109D+01
 Gap=     0.331 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=4.73D-07 MaxDP=5.15D-05 DE=-1.57D-09 OVMax= 2.65D-05

 Cycle  23  Pass 1  IDiag  1:
 RMSU=  2.63D-07    CP:  1.00D+00  1.45D+00
 E= -2747.58744884837     Delta-E=       -0.000000000344 Rises=F Damp=F
 DIIS: error= 7.86D-08 at cycle  23 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.58744884837     IErMin=20 ErrMin= 7.86D-08
 ErrMax= 7.86D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.42D-11 BMatP= 8.55D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.522D-05 0.156D-04 0.854D-04-0.123D-03-0.470D-03-0.103D-03
 Coeff-Com:  0.237D-02 0.171D-02-0.441D-02-0.336D-02 0.557D-02 0.915D-02
 Coeff-Com: -0.695D-02-0.587D-01 0.226D-01 0.243D+00-0.106D+00-0.392D+00
 Coeff-Com:  0.283D-01 0.126D+01
 Coeff:     -0.522D-05 0.156D-04 0.854D-04-0.123D-03-0.470D-03-0.103D-03
 Coeff:      0.237D-02 0.171D-02-0.441D-02-0.336D-02 0.557D-02 0.915D-02
 Coeff:     -0.695D-02-0.587D-01 0.226D-01 0.243D+00-0.106D+00-0.392D+00
 Coeff:      0.283D-01 0.126D+01
 Gap=     0.331 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=2.27D-07 MaxDP=3.24D-05 DE=-3.44D-10 OVMax= 1.03D-05

 Cycle  24  Pass 1  IDiag  1:
 RMSU=  5.90D-08    CP:  1.00D+00  1.63D+00  1.51D+00
 E= -2747.58744884838     Delta-E=       -0.000000000007 Rises=F Damp=F
 DIIS: error= 4.49D-08 at cycle  24 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.58744884838     IErMin=20 ErrMin= 4.49D-08
 ErrMax= 4.49D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 7.41D-12 BMatP= 2.42D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.119D-04 0.343D-04-0.980D-04-0.293D-03-0.499D-04 0.147D-02
 Coeff-Com:  0.101D-02-0.254D-02-0.225D-02 0.324D-02 0.523D-02 0.150D-02
 Coeff-Com: -0.339D-01-0.404D-01 0.150D+00 0.518D-01-0.196D+00-0.286D+00
 Coeff-Com:  0.339D+00 0.101D+01
 Coeff:      0.119D-04 0.343D-04-0.980D-04-0.293D-03-0.499D-04 0.147D-02
 Coeff:      0.101D-02-0.254D-02-0.225D-02 0.324D-02 0.523D-02 0.150D-02
 Coeff:     -0.339D-01-0.404D-01 0.150D+00 0.518D-01-0.196D+00-0.286D+00
 Coeff:      0.339D+00 0.101D+01
 Gap=     0.331 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=8.84D-08 MaxDP=1.33D-05 DE=-7.28D-12 OVMax= 3.52D-06

 Cycle  25  Pass 1  IDiag  1:
 RMSU=  3.36D-08    CP:  1.00D+00  1.71D+00  1.53D+00  1.40D+00
 E= -2747.58744884840     Delta-E=       -0.000000000024 Rises=F Damp=F
 DIIS: error= 2.57D-08 at cycle  25 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.58744884840     IErMin=20 ErrMin= 2.57D-08
 ErrMax= 2.57D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.13D-12 BMatP= 7.41D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.662D-05-0.990D-05-0.887D-05 0.102D-04 0.398D-04-0.104D-03
 Coeff-Com: -0.486D-04 0.977D-04 0.201D-03-0.210D-03 0.699D-03-0.297D-03
 Coeff-Com: -0.137D-01 0.130D-02 0.351D-01 0.136D-01-0.912D-01-0.185D+00
 Coeff-Com:  0.298D+00 0.941D+00
 Coeff:     -0.662D-05-0.990D-05-0.887D-05 0.102D-04 0.398D-04-0.104D-03
 Coeff:     -0.486D-04 0.977D-04 0.201D-03-0.210D-03 0.699D-03-0.297D-03
 Coeff:     -0.137D-01 0.130D-02 0.351D-01 0.136D-01-0.912D-01-0.185D+00
 Coeff:      0.298D+00 0.941D+00
 Gap=     0.331 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=3.74D-08 MaxDP=7.00D-06 DE=-2.36D-11 OVMax= 1.12D-06

 Cycle  26  Pass 1  IDiag  1:
 RMSU=  2.98D-08    CP:  1.00D+00  1.71D+00  1.52D+00  1.30D+00  7.60D-01
 E= -2747.58744884843     Delta-E=       -0.000000000028 Rises=F Damp=F
 DIIS: error= 2.00D-08 at cycle  26 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.58744884843     IErMin=20 ErrMin= 2.00D-08
 ErrMax= 2.00D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 6.48D-13 BMatP= 2.13D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.564D-05 0.198D-04 0.200D-04-0.809D-04-0.135D-03 0.110D-03
 Coeff-Com:  0.292D-03-0.218D-03-0.507D-03-0.108D-02 0.440D-02 0.924D-02
 Coeff-Com: -0.253D-01-0.102D-01 0.350D-01 0.556D-01-0.873D-01-0.197D+00
 Coeff-Com:  0.111D+00 0.111D+01
 Coeff:      0.564D-05 0.198D-04 0.200D-04-0.809D-04-0.135D-03 0.110D-03
 Coeff:      0.292D-03-0.218D-03-0.507D-03-0.108D-02 0.440D-02 0.924D-02
 Coeff:     -0.253D-01-0.102D-01 0.350D-01 0.556D-01-0.873D-01-0.197D+00
 Coeff:      0.111D+00 0.111D+01
 Gap=     0.331 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=2.41D-08 MaxDP=4.40D-06 DE=-2.82D-11 OVMax= 7.73D-07

 Cycle  27  Pass 1  IDiag  1:
 RMSU=  1.09D-08    CP:  1.00D+00  1.72D+00  1.52D+00  1.15D+00  6.43D-01
                    CP:  1.48D+00
 E= -2747.58744884846     Delta-E=       -0.000000000030 Rises=F Damp=F
 DIIS: error= 1.66D-08 at cycle  27 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.58744884846     IErMin=20 ErrMin= 1.66D-08
 ErrMax= 1.66D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 3.32D-13 BMatP= 6.48D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.666D-05 0.121D-04 0.113D-04 0.311D-04-0.870D-05-0.935D-04
 Coeff-Com: -0.886D-04 0.157D-03 0.485D-03 0.107D-02-0.622D-03-0.456D-02
 Coeff-Com: -0.300D-02 0.555D-02 0.219D-01 0.176D-01-0.846D-01-0.192D+00
 Coeff-Com:  0.161D+00 0.108D+01
 Coeff:      0.666D-05 0.121D-04 0.113D-04 0.311D-04-0.870D-05-0.935D-04
 Coeff:     -0.886D-04 0.157D-03 0.485D-03 0.107D-02-0.622D-03-0.456D-02
 Coeff:     -0.300D-02 0.555D-02 0.219D-01 0.176D-01-0.846D-01-0.192D+00
 Coeff:      0.161D+00 0.108D+01
 Gap=     0.331 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=1.07D-08 MaxDP=1.36D-06 DE=-3.00D-11 OVMax= 5.41D-07

 Cycle  28  Pass 1  IDiag  1:
 RMSU=  6.79D-09    CP:  1.00D+00  1.72D+00  1.51D+00  1.18D+00  7.03D-01
                    CP:  1.58D+00  1.36D+00
 E= -2747.58744884858     Delta-E=       -0.000000000119 Rises=F Damp=F
 DIIS: error= 1.45D-08 at cycle  28 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.58744884858     IErMin=20 ErrMin= 1.45D-08
 ErrMax= 1.45D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.12D-13 BMatP= 3.32D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.101D-04-0.356D-04-0.576D-04 0.573D-04 0.100D-03 0.870D-04
 Coeff-Com: -0.152D-03-0.269D-03-0.183D-02-0.567D-03 0.122D-01 0.629D-03
 Coeff-Com: -0.184D-01-0.264D-01 0.351D-01 0.123D+00 0.320D-01-0.650D+00
 Coeff-Com: -0.645D+00 0.214D+01
 Coeff:     -0.101D-04-0.356D-04-0.576D-04 0.573D-04 0.100D-03 0.870D-04
 Coeff:     -0.152D-03-0.269D-03-0.183D-02-0.567D-03 0.122D-01 0.629D-03
 Coeff:     -0.184D-01-0.264D-01 0.351D-01 0.123D+00 0.320D-01-0.650D+00
 Coeff:     -0.645D+00 0.214D+01
 Gap=     0.331 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=2.34D-08 MaxDP=3.82D-06 DE=-1.19D-10 OVMax= 9.82D-07

 Cycle  29  Pass 1  IDiag  1:
 RMSU=  6.19D-09    CP:  1.00D+00  1.72D+00  1.53D+00  1.18D+00  5.87D-01
                    CP:  1.84D+00  1.72D+00  1.88D+00
 E= -2747.58744884836     Delta-E=        0.000000000216 Rises=F Damp=F
 DIIS: error= 9.80D-09 at cycle  29 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2747.58744884858     IErMin=20 ErrMin= 9.80D-09
 ErrMax= 9.80D-09  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.15D-13 BMatP= 2.12D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.316D-04-0.936D-04 0.518D-04 0.180D-03 0.496D-04-0.325D-03
 Coeff-Com: -0.667D-03-0.175D-03 0.264D-02 0.831D-03-0.810D-04-0.148D-02
 Coeff-Com: -0.122D-01-0.176D-01 0.605D-01 0.139D+00-0.962D-01-0.872D+00
 Coeff-Com:  0.600D-01 0.174D+01
 Coeff:     -0.316D-04-0.936D-04 0.518D-04 0.180D-03 0.496D-04-0.325D-03
 Coeff:     -0.667D-03-0.175D-03 0.264D-02 0.831D-03-0.810D-04-0.148D-02
 Coeff:     -0.122D-01-0.176D-01 0.605D-01 0.139D+00-0.962D-01-0.872D+00
 Coeff:      0.600D-01 0.174D+01
 Gap=     0.331 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=3.06D-08 MaxDP=5.99D-06 DE= 2.16D-10 OVMax= 1.09D-06

 Cycle  30  Pass 1  IDiag  1:
 RMSU=  3.13D-09    CP:  1.00D+00  1.72D+00  1.56D+00  1.25D+00  4.21D-01
                    CP:  2.05D+00  1.72D+00  2.94D+00  2.37D+00
 E= -2747.58744884840     Delta-E=       -0.000000000044 Rises=F Damp=F
 DIIS: error= 4.77D-09 at cycle  30 NSaved=  20.
 NSaved=20 IEnMin=18 EnMin= -2747.58744884858     IErMin=20 ErrMin= 4.77D-09
 ErrMax= 4.77D-09  0.00D+00 EMaxC= 1.00D+00 BMatC= 4.58D-14 BMatP= 1.15D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Large coefficients: NSaved= 20 BigCof=    0.00 CofMax=   10.00 Det=-9.26D-15
 Inversion failed.  Reducing to 19 matrices.
 Coeff-Com:  0.994D-05 0.129D-04-0.436D-04-0.951D-04-0.553D-04 0.131D-02
 Coeff-Com:  0.162D-02-0.843D-02-0.617D-03 0.125D-01 0.120D-01-0.309D-01
 Coeff-Com: -0.454D-01 0.388D-01 0.317D+00-0.960D-01-0.116D+01 0.905D+00
 Coeff-Com:  0.105D+01
 Coeff:      0.994D-05 0.129D-04-0.436D-04-0.951D-04-0.553D-04 0.131D-02
 Coeff:      0.162D-02-0.843D-02-0.617D-03 0.125D-01 0.120D-01-0.309D-01
 Coeff:     -0.454D-01 0.388D-01 0.317D+00-0.960D-01-0.116D+01 0.905D+00
 Coeff:      0.105D+01
 Gap=     0.331 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=2.11D-08 MaxDP=4.16D-06 DE=-4.37D-11 OVMax= 7.86D-07

 Cycle  31  Pass 1  IDiag  1:
 RMSU=  5.35D-09    CP:  1.00D+00  1.71D+00  1.59D+00  1.30D+00  2.83D-01
                    CP:  2.20D+00  1.62D+00  3.00D+00  3.00D+00  1.74D+00
 E= -2747.58744884834     Delta-E=        0.000000000065 Rises=F Damp=F
 DIIS: error= 1.51D-09 at cycle  31 NSaved=  20.
 NSaved=20 IEnMin=17 EnMin= -2747.58744884858     IErMin=20 ErrMin= 1.51D-09
 ErrMax= 1.51D-09  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.36D-14 BMatP= 4.58D-14
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Large coefficients: NSaved= 20 BigCof=    0.00 CofMax=   10.00 Det=-8.50D-15
 Inversion failed.  Reducing to 19 matrices.
 Large coefficients: NSaved= 19 BigCof=    0.00 CofMax=   10.00 Det=-8.61D-15
 Inversion failed.  Reducing to 18 matrices.
 Large coefficients: NSaved= 18 BigCof=    0.00 CofMax=   10.00 Det=-8.65D-15
 Inversion failed.  Reducing to 17 matrices.
 Large coefficients: NSaved= 17 BigCof=    0.00 CofMax=   10.00 Det=-9.23D-15
 Inversion failed.  Reducing to 16 matrices.
 Large coefficients: NSaved= 16 BigCof=    0.00 CofMax=   10.00 Det=-9.25D-15
 Inversion failed.  Reducing to 15 matrices.
 Coeff-Com:  0.497D-03-0.640D-04-0.378D-02 0.113D-02 0.669D-02 0.375D-02
 Coeff-Com: -0.194D-01-0.210D-01 0.297D-01 0.163D+00-0.522D-02-0.552D+00
 Coeff-Com:  0.212D+00 0.511D+00 0.674D+00
 Coeff:      0.497D-03-0.640D-04-0.378D-02 0.113D-02 0.669D-02 0.375D-02
 Coeff:     -0.194D-01-0.210D-01 0.297D-01 0.163D+00-0.522D-02-0.552D+00
 Coeff:      0.212D+00 0.511D+00 0.674D+00
 Gap=     0.331 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=7.67D-09 MaxDP=1.51D-06 DE= 6.55D-11 OVMax= 1.62D-07

 Cycle  32  Pass 1  IDiag  1:
 RMSU=  1.36D-09    CP:  1.00D+00  1.71D+00  1.60D+00  1.32D+00  2.56D-01
                    CP:  2.24D+00  1.62D+00  3.00D+00  3.00D+00  1.90D+00
                    CP:  1.36D+00
 E= -2747.58744884826     Delta-E=        0.000000000075 Rises=F Damp=F
 DIIS: error= 6.37D-10 at cycle  32 NSaved=  16.
 NSaved=16 IEnMin=12 EnMin= -2747.58744884858     IErMin=16 ErrMin= 6.37D-10
 ErrMax= 6.37D-10  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.94D-15 BMatP= 1.36D-14
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Large coefficients: NSaved= 16 BigCof=    0.00 CofMax=   10.00 Det=-3.36D-15
 Inversion failed.  Reducing to 15 matrices.
 Coeff-Com: -0.338D-03 0.110D-02 0.174D-03-0.171D-02-0.237D-02 0.393D-02
 Coeff-Com:  0.950D-02 0.119D-02-0.689D-01 0.159D-02 0.259D+00-0.219D+00
 Coeff-Com: -0.213D+00 0.114D+00 0.111D+01
 Coeff:     -0.338D-03 0.110D-02 0.174D-03-0.171D-02-0.237D-02 0.393D-02
 Coeff:      0.950D-02 0.119D-02-0.689D-01 0.159D-02 0.259D+00-0.219D+00
 Coeff:     -0.213D+00 0.114D+00 0.111D+01
 Gap=     0.331 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=2.36D-09 MaxDP=5.17D-07 DE= 7.46D-11 OVMax= 8.38D-08

 Error on total polarization charges =  0.01432
 SCF Done:  E(UBHandHLYP) =  -2747.58744885     A.U. after   32 cycles
            NFock= 32  Conv=0.24D-08     -V/T= 2.0031
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7530 S= 0.5015
 <L.S>= 0.000000000000E+00
 KE= 2.739168863510D+03 PE=-9.630367152646D+03 EE= 2.582224848679D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7530,   after     0.7500
 Leave Link  502 at Fri Jul  2 16:14:19 2021, MaxMem=  4294967296 cpu:      4519.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   383
 NBasis=   384 NAE=    71 NBE=    70 NFC=     0 NFV=     0
 NROrb=    383 NOA=    71 NOB=    70 NVA=   312 NVB=   313

 **** Warning!!: The largest alpha MO coefficient is  0.12441507D+03


 **** Warning!!: The largest beta MO coefficient is  0.11957882D+03

 Leave Link  801 at Fri Jul  2 16:14:20 2021, MaxMem=  4294967296 cpu:         0.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1101.exe)
 Using compressed storage, NAtomX=    28.
 Will process     29 centers per pass.
 Leave Link 1101 at Fri Jul  2 16:14:22 2021, MaxMem=  4294967296 cpu:        39.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Fri Jul  2 16:14:23 2021, MaxMem=  4294967296 cpu:         1.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    28.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966968.
 G2DrvN: will do    29 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     252
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Fri Jul  2 16:18:45 2021, MaxMem=  4294967296 cpu:      4144.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294966246 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 870000000 NMat=  87 IRICut=     217 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=   87 NMatS0=     87 NMatT0=    0 NMatD0=   87 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are    87 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
     84 vectors produced by pass  0 Test12= 5.06D-14 1.15D-09 XBig12= 1.21D+02 2.44D+00.
 AX will form    84 AO Fock derivatives at one time.
     84 vectors produced by pass  1 Test12= 5.06D-14 1.15D-09 XBig12= 1.12D+01 4.97D-01.
     84 vectors produced by pass  2 Test12= 5.06D-14 1.15D-09 XBig12= 2.52D-01 1.08D-01.
     84 vectors produced by pass  3 Test12= 5.06D-14 1.15D-09 XBig12= 3.16D-03 5.03D-03.
     84 vectors produced by pass  4 Test12= 5.06D-14 1.15D-09 XBig12= 3.60D-05 6.43D-04.
     84 vectors produced by pass  5 Test12= 5.06D-14 1.15D-09 XBig12= 3.32D-07 3.60D-05.
     80 vectors produced by pass  6 Test12= 5.06D-14 1.15D-09 XBig12= 3.04D-09 5.41D-06.
     29 vectors produced by pass  7 Test12= 5.06D-14 1.15D-09 XBig12= 2.57D-11 3.40D-07.
      5 vectors produced by pass  8 Test12= 5.06D-14 1.15D-09 XBig12= 2.00D-13 2.56D-08.
      3 vectors produced by pass  9 Test12= 5.06D-14 1.15D-09 XBig12= 3.49D-15 3.01D-09.
      1 vectors produced by pass 10 Test12= 5.06D-14 1.15D-09 XBig12= 1.36D-15 3.83D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 5.84D-15
 Solved reduced A of dimension   622 with    87 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      156.20 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Fri Jul  2 16:44:48 2021, MaxMem=  4294967296 cpu:     24463.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     252
 Leave Link  701 at Fri Jul  2 16:44:58 2021, MaxMem=  4294967296 cpu:       148.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Fri Jul  2 16:44:58 2021, MaxMem=  4294967296 cpu:         0.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Fri Jul  2 16:48:28 2021, MaxMem=  4294967296 cpu:      3348.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l716.exe)
 Dipole        = 2.19498601D+00-6.17319190D+00 7.32576334D-01
 Polarizability= 1.80317625D+02-4.22661622D+00 1.50649116D+02
                 5.98544703D+00 3.67137897D-01 1.37623061D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.007567625    0.004335600   -0.001660787
      2        6          -0.006984104   -0.002959509   -0.003587340
      3        6           0.001063194    0.003600639    0.001767317
      4        1          -0.000218427    0.000691252   -0.000019143
      5        1           0.001541213    0.001295241   -0.002505688
      6        1           0.000662044   -0.001334351    0.001173112
      7        7           0.007600578   -0.001335278    0.008578393
      8        1           0.002217716   -0.000057010   -0.001614206
      9        1           0.000108975    0.000603945   -0.002204361
     10        1          -0.003849047   -0.001738790    0.000017340
     11        8           0.003600551    0.003259729    0.000005944
     12        1           0.000194072   -0.002828216    0.002581349
     13        8          -0.012250178   -0.001968237   -0.004130340
     14       29          -0.001975738   -0.000303686    0.003546490
     15       17          -0.001428673    0.001254862    0.000001232
     16        6           0.002114599    0.000445982   -0.000000929
     17        6           0.000441489   -0.000674730    0.000444754
     18        6           0.000488934    0.000045190    0.000257351
     19        1          -0.000341142   -0.000760791   -0.001053068
     20        1           0.000084858    0.000435869   -0.000095317
     21        1           0.000017854    0.000048161    0.000134281
     22        7           0.000430414   -0.000149181   -0.001254634
     23        1           0.000335734   -0.000125100   -0.000376675
     24        1           0.000251073   -0.000840929    0.001199334
     25        1           0.000287718    0.000674633    0.000178744
     26        8          -0.001162873   -0.000281771    0.000674744
     27        1           0.000420218    0.000348268   -0.000030458
     28        8          -0.001218679   -0.001681790   -0.002027438
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.012250178 RMS     0.002666859
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Leave Link  716 at Fri Jul  2 16:48:28 2021, MaxMem=  4294967296 cpu:         4.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.010225506 RMS     0.001831740
 Search for a local minimum.
 Step number   8 out of a maximum of  162
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .18317D-02 SwitMx=.10000D-02 MixMth= 1
 Mixed Optimization -- RFO/linear search
 Second derivative matrix not updated -- analytic derivatives used.
 DE=  3.72D-03 DEPred=-1.43D-03 R=-2.60D+00
 Trust test=-2.60D+00 RLast= 3.16D+00 DXMaxT set to 2.52D-01
 ITU= -1  0  0  0  1  0  0  0
 Use linear search instead of GDIIS.
 Energy rises -- skip Quadratic/GDIIS search.
 Quintic linear search produced a step of -0.76817.
 Iteration  1 RMS(Cart)=  0.21906905 RMS(Int)=  0.11013669
 Iteration  2 RMS(Cart)=  0.19651293 RMS(Int)=  0.03262870
 Iteration  3 RMS(Cart)=  0.09801872 RMS(Int)=  0.00279305
 Iteration  4 RMS(Cart)=  0.00444550 RMS(Int)=  0.00189735
 Iteration  5 RMS(Cart)=  0.00000334 RMS(Int)=  0.00189735
 Iteration  6 RMS(Cart)=  0.00000000 RMS(Int)=  0.00189735
 ITry= 1 IFail=0 DXMaxC= 1.58D+00 DCOld= 1.00D+10 DXMaxT= 2.52D-01 DXLimC= 3.00D+00 Rises=T
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.85991  -0.00051   0.00067   0.00000   0.00075   2.86066
    R2        2.46134  -0.00449  -0.00176   0.00000  -0.00176   2.45958
    R3        2.31767  -0.01023  -0.01024   0.00000  -0.01237   2.30531
    R4        2.89273  -0.00206  -0.01059   0.00000  -0.01059   2.88213
    R5        2.76697   0.00149   0.00781   0.00000   0.01024   2.77721
    R6        2.05319   0.00077   0.00280   0.00000   0.00280   2.05599
    R7        2.05088  -0.00059  -0.00133   0.00000  -0.00133   2.04955
    R8        2.05189  -0.00105   0.00008   0.00000   0.00008   2.05197
    R9        2.05367  -0.00055  -0.00138   0.00000  -0.00138   2.05229
   R10        1.90749   0.00023  -0.00036   0.00000  -0.00036   1.90713
   R11        1.91159  -0.00030   0.00140   0.00000   0.00140   1.91298
   R12        3.94053   0.00012  -0.03159   0.00000  -0.03000   3.91053
   R13        1.81030   0.00237   0.00258   0.00000   0.00258   1.81288
   R14        3.74256   0.00379   0.06549   0.00000   0.06332   3.80588
   R15        4.32722   0.00106  -0.04223   0.00000  -0.04223   4.28500
   R16        3.84984   0.00114   0.00748   0.00000   0.00748   3.85732
   R17        2.85796   0.00158   0.00197   0.00000   0.00197   2.85993
   R18        2.47891  -0.00097  -0.00124   0.00000  -0.00124   2.47766
   R19        2.28981   0.00226   0.00068   0.00000   0.00068   2.29049
   R20        2.87300   0.00000   0.00228   0.00000   0.00228   2.87528
   R21        2.78035   0.00123   0.00286   0.00000   0.00286   2.78321
   R22        2.05416  -0.00015   0.00131   0.00000   0.00131   2.05547
   R23        2.05138   0.00076   0.00163   0.00000   0.00163   2.05301
   R24        2.05016   0.00005  -0.00018   0.00000  -0.00018   2.04998
   R25        2.04754  -0.00004  -0.00043   0.00000  -0.00043   2.04711
   R26        1.90988   0.00109   0.00070   0.00000   0.00070   1.91058
   R27        1.90826   0.00045   0.00053   0.00000   0.00053   1.90879
   R28        1.81968  -0.00012  -0.00026   0.00000  -0.00026   1.81942
    A1        2.11640  -0.00449  -0.01192   0.00000  -0.01495   2.10145
    A2        2.09902   0.00482   0.00766   0.00000   0.01372   2.11273
    A3        2.06757  -0.00032   0.00410   0.00000   0.00107   2.06864
    A4        1.97943  -0.00173   0.01504   0.00000   0.01180   1.99123
    A5        1.85958   0.00256  -0.00051   0.00000   0.00703   1.86661
    A6        1.85763  -0.00106  -0.01775   0.00000  -0.01891   1.83872
    A7        1.97669  -0.00173   0.00220   0.00000  -0.00152   1.97516
    A8        1.87764   0.00260   0.02449   0.00000   0.02621   1.90385
    A9        1.90879  -0.00068  -0.02759   0.00000  -0.02830   1.88049
   A10        1.89188   0.00077   0.00592   0.00000   0.00592   1.89780
   A11        1.96873  -0.00438  -0.01091   0.00000  -0.01092   1.95781
   A12        1.93663   0.00193   0.00724   0.00000   0.00724   1.94387
   A13        1.86539   0.00168  -0.00156   0.00000  -0.00157   1.86383
   A14        1.90872  -0.00120  -0.00875   0.00000  -0.00875   1.89998
   A15        1.89059   0.00121   0.00753   0.00000   0.00753   1.89812
   A16        1.92572   0.00104  -0.01569   0.00000  -0.02003   1.90570
   A17        1.93213  -0.00043  -0.01214   0.00000  -0.01511   1.91702
   A18        1.99712  -0.00610  -0.05578   0.00000  -0.04322   1.95390
   A19        1.83350   0.00026   0.01186   0.00000   0.01384   1.84734
   A20        1.96911   0.00175   0.01763   0.00000   0.01401   1.98312
   A21        1.79493   0.00415   0.06096   0.00000   0.05751   1.85244
   A22        2.01819  -0.00528  -0.02440   0.00000  -0.02440   1.99379
   A23        2.09104  -0.00480  -0.05933   0.00000  -0.05380   2.03724
   A24        1.36925   0.00354   0.00671   0.00000   0.01488   1.38413
   A25        1.65583  -0.00206   0.02783   0.00000   0.02695   1.68279
   A26        1.62245  -0.00287   0.00241   0.00000   0.00137   1.62381
   A27        1.60924   0.00251   0.00522   0.00000   0.00513   1.61437
   A28        1.99416  -0.00197  -0.00915   0.00000  -0.00915   1.98501
   A29        2.14094   0.00270   0.00858   0.00000   0.00858   2.14952
   A30        2.14745  -0.00072   0.00048   0.00000   0.00048   2.14793
   A31        1.99932  -0.00217  -0.01196   0.00000  -0.01196   1.98736
   A32        1.86716   0.00182   0.02038   0.00000   0.02038   1.88754
   A33        1.83113   0.00030  -0.00372   0.00000  -0.00369   1.82743
   A34        1.97855   0.00007  -0.00376   0.00000  -0.00378   1.97477
   A35        1.91370   0.00054  -0.00216   0.00000  -0.00215   1.91156
   A36        1.86362  -0.00045   0.00209   0.00000   0.00209   1.86571
   A37        1.94931  -0.00110  -0.00780   0.00000  -0.00780   1.94151
   A38        1.90734   0.00008   0.00152   0.00000   0.00152   1.90885
   A39        1.92848   0.00018   0.00049   0.00000   0.00049   1.92896
   A40        1.88818   0.00080   0.00692   0.00000   0.00692   1.89510
   A41        1.89595   0.00021  -0.00067   0.00000  -0.00067   1.89529
   A42        1.89333  -0.00014  -0.00017   0.00000  -0.00017   1.89317
   A43        1.94730   0.00041   0.00951   0.00000   0.00933   1.95663
   A44        1.93316   0.00058   0.01180   0.00000   0.01202   1.94518
   A45        1.91605  -0.00052  -0.01713   0.00000  -0.01698   1.89907
   A46        1.90062  -0.00101   0.00882   0.00000   0.00907   1.90969
   A47        1.91180   0.00067  -0.00919   0.00000  -0.00967   1.90212
   A48        1.85243  -0.00016  -0.00510   0.00000  -0.00493   1.84749
   A49        1.91620   0.00083   0.00411   0.00000   0.00411   1.92032
   A50        3.26507   0.00045   0.03305   0.00000   0.03209   3.29716
   A51        3.23168  -0.00036   0.00763   0.00000   0.00650   3.23819
   A52        3.54804   0.00000  -0.14807   0.00000  -0.14738   3.40066
   A53        3.05583   0.00294   0.15558   0.00000   0.15626   3.21209
    D1       -1.02612  -0.00053   0.23613   0.00000   0.23594  -0.79018
    D2        3.07061   0.00094   0.22336   0.00000   0.22450  -2.98807
    D3        1.03498   0.00100   0.26312   0.00000   0.26244   1.29742
    D4        2.13736  -0.00077   0.24317   0.00000   0.24344   2.38079
    D5       -0.04909   0.00070   0.23039   0.00000   0.23200   0.18291
    D6       -2.08473   0.00076   0.27016   0.00000   0.26994  -1.81479
    D7       -0.03892   0.00047   0.05394   0.00000   0.05409   0.01518
    D8        3.08118   0.00077   0.04709   0.00000   0.04694   3.12812
    D9       -0.04857  -0.00065   0.13266   0.00000   0.13228   0.08371
   D10        3.11430  -0.00084   0.13979   0.00000   0.13985  -3.02904
   D11       -3.00945  -0.00101  -0.06246   0.00000  -0.06479  -3.07425
   D12        1.21168  -0.00096  -0.05779   0.00000  -0.06013   1.15155
   D13       -0.91326  -0.00083  -0.06503   0.00000  -0.06737  -0.98063
   D14       -0.88727  -0.00026  -0.04954   0.00000  -0.04732  -0.93459
   D15       -2.94932  -0.00021  -0.04488   0.00000  -0.04266  -2.99198
   D16        1.20892  -0.00008  -0.05211   0.00000  -0.04990   1.15903
   D17        1.22426  -0.00040  -0.06594   0.00000  -0.06582   1.15844
   D18       -0.83779  -0.00035  -0.06128   0.00000  -0.06116  -0.89895
   D19       -2.96273  -0.00021  -0.06852   0.00000  -0.06840  -3.03113
   D20       -2.12704   0.00102  -0.42672   0.00000  -0.42842  -2.55546
   D21        2.13405   0.00034  -0.42494   0.00000  -0.42480   1.70925
   D22        0.11587  -0.00075  -0.45844   0.00000  -0.45986  -0.34400
   D23        1.96803   0.00250  -0.44718   0.00000  -0.44779   1.52024
   D24       -0.05407   0.00181  -0.44539   0.00000  -0.44417  -0.49823
   D25       -2.07225   0.00073  -0.47889   0.00000  -0.47923  -2.55148
   D26       -0.12582   0.00080  -0.46031   0.00000  -0.46028  -0.58610
   D27       -2.14792   0.00011  -0.45853   0.00000  -0.45666  -2.60457
   D28        2.11709  -0.00097  -0.49203   0.00000  -0.49172   1.62536
   D29       -0.11332   0.00047   0.42710   0.00000   0.42848   0.31516
   D30        2.98431   0.00309   0.56670   0.00000   0.56689  -2.73198
   D31        2.10752  -0.00184   0.37414   0.00000   0.37651   2.48403
   D32       -1.07804   0.00078   0.51374   0.00000   0.51493  -0.56311
   D33       -2.20977   0.00149   0.43401   0.00000   0.43343  -1.77634
   D34        0.88786   0.00411   0.57362   0.00000   0.57184   1.45970
   D35        0.09021   0.00030  -0.31588   0.00000  -0.31515  -0.22494
   D36       -2.65066   0.00055  -0.44339   0.00000  -0.44307  -3.09373
   D37        2.55994  -0.00170  -0.65519   0.00000  -0.65778   1.90216
   D38        0.43377  -0.00035  -0.63841   0.00000  -0.63971  -0.20594
   D39       -1.57144  -0.00096  -0.67734   0.00000  -0.67711  -2.24855
   D40        2.47535  -0.00148  -0.32350   0.00000  -0.32228   2.15307
   D41        0.35497  -0.00087  -0.35027   0.00000  -0.34924   0.00574
   D42       -1.68506  -0.00071  -0.34051   0.00000  -0.33993  -2.02499
   D43       -1.07269  -0.00148  -0.17543   0.00000  -0.17490  -1.24759
   D44        3.09012  -0.00087  -0.20220   0.00000  -0.20185   2.88826
   D45        1.05008  -0.00071  -0.19245   0.00000  -0.19255   0.85753
   D46       -0.66857  -0.00007  -0.02266   0.00000  -0.02264  -0.69121
   D47       -2.87704  -0.00004  -0.02516   0.00000  -0.02517  -2.90221
   D48        1.43072  -0.00044  -0.03451   0.00000  -0.03451   1.39621
   D49        2.51041  -0.00041  -0.01993   0.00000  -0.01992   2.49049
   D50        0.30193  -0.00038  -0.02244   0.00000  -0.02245   0.27949
   D51       -1.67349  -0.00077  -0.03178   0.00000  -0.03179  -1.70528
   D52       -3.09333   0.00002   0.00796   0.00000   0.00796  -3.08537
   D53        0.01072   0.00044   0.00544   0.00000   0.00544   0.01616
   D54       -1.10620  -0.00013   0.02598   0.00000   0.02598  -1.08022
   D55        3.08841  -0.00049   0.02128   0.00000   0.02128   3.10969
   D56        1.00637  -0.00048   0.02024   0.00000   0.02024   1.02661
   D57        1.04347   0.00064   0.04096   0.00000   0.04096   1.08444
   D58       -1.04510   0.00028   0.03626   0.00000   0.03626  -1.00884
   D59       -3.12714   0.00029   0.03522   0.00000   0.03522  -3.09192
   D60        3.12416   0.00050   0.03968   0.00000   0.03968  -3.11934
   D61        1.03559   0.00013   0.03498   0.00000   0.03498   1.07057
   D62       -1.04645   0.00014   0.03394   0.00000   0.03394  -1.01251
   D63       -0.67304  -0.00109   0.05821   0.00000   0.05807  -0.61498
   D64        1.46610  -0.00078   0.08612   0.00000   0.08616   1.55225
   D65       -2.79827  -0.00116   0.07982   0.00000   0.07994  -2.71833
   D66       -2.89382   0.00028   0.06068   0.00000   0.06054  -2.83328
   D67       -0.75468   0.00058   0.08860   0.00000   0.08863  -0.66605
   D68        1.26414   0.00020   0.08229   0.00000   0.08242   1.34655
   D69        1.28017  -0.00013   0.06424   0.00000   0.06409   1.34426
   D70       -2.86388   0.00017   0.09216   0.00000   0.09218  -2.77170
   D71       -0.84506  -0.00021   0.08585   0.00000   0.08597  -0.75909
         Item               Value     Threshold  Converged?
 Maximum Force            0.010226     0.000450     NO 
 RMS     Force            0.001832     0.000300     NO 
 Maximum Displacement     1.578072     0.001800     NO 
 RMS     Displacement     0.483923     0.001200     NO 
 Predicted change in Energy=-1.909607D-03
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Fri Jul  2 16:48:29 2021, MaxMem=  4294967296 cpu:         8.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.367543   -0.756228   -0.733631
      2          6           0       -1.905199   -2.022295   -0.044504
      3          6           0       -3.012284   -2.770863    0.690421
      4          1           0       -2.576147   -3.619642    1.205840
      5          1           0       -3.760229   -3.167353    0.010379
      6          1           0       -3.505265   -2.133442    1.418510
      7          7           0       -0.781876   -1.650009    0.826923
      8          1           0       -1.513675   -2.655533   -0.837870
      9          1           0       -0.122882   -2.413505    0.863020
     10          1           0       -1.110599   -1.523528    1.775981
     11          8           0       -3.461603   -0.751905   -1.438651
     12          1           0       -3.921269   -1.593735   -1.457505
     13          8           0       -1.712726    0.270955   -0.668028
     14         29           0        0.066971    0.152349    0.267252
     15         17           0        0.478269    2.369001    0.024466
     16          6           0        2.481540   -0.607277   -1.199568
     17          6           0        2.986776   -0.077730    0.125094
     18          6           0        4.280989   -0.725974    0.593985
     19          1           0        4.151622   -1.792818    0.753312
     20          1           0        4.592619   -0.272152    1.528719
     21          1           0        5.066240   -0.578742   -0.137593
     22          7           0        1.895748   -0.185795    1.108531
     23          1           0        3.153240    0.983280   -0.047111
     24          1           0        1.935095   -1.091550    1.556022
     25          1           0        2.046775    0.491433    1.842582
     26          8           0        3.431161   -0.829084   -2.075963
     27          1           0        3.048247   -1.115304   -2.911685
     28          8           0        1.305423   -0.769753   -1.443446
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.513798   0.000000
     3  C    2.549975   1.525159   0.000000
     4  H    3.464708   2.136598   1.084573   0.000000
     5  H    2.882126   2.180667   1.085855   1.742338   0.000000
     6  H    2.796934   2.170939   1.086024   1.765582   1.765450
     7  N    2.397605   1.469638   2.499934   2.691178   3.440881
     8  H    2.085022   1.087985   2.143550   2.497019   2.455298
     9  H    3.214710   2.037963   2.916529   2.755141   3.811243
    10  H    2.909778   2.048004   2.520058   2.620417   3.583301
    11  O    1.301552   2.445390   2.968337   4.000160   2.832535
    12  H    1.907741   2.498955   2.612560   3.606530   2.157983
    13  O    1.219916   2.384287   3.575877   4.403819   4.058875
    14  Cu   2.784625   2.952240   4.266855   4.700525   5.072855
    15  Cl   4.294230   4.996914   6.248653   6.825609   6.972537
    16  C    4.873693   4.751834   6.199619   6.359287   6.854024
    17  C    5.465025   5.267021   6.600097   6.682758   7.421657
    18  C    6.779856   6.352718   7.575137   7.467797   8.423901
    19  H    6.766464   6.113448   7.230636   6.986054   8.064657
    20  H    7.334604   6.910837   8.048656   7.918406   8.969817
    21  H    7.459751   7.119934   8.411513   8.334144   9.199421
    22  N    4.679167   4.376005   5.562929   5.639027   6.487350
    23  H    5.828914   5.883985   7.256117   7.455377   8.063938
    24  H    4.885453   4.263312   5.295840   5.183163   6.255772
    25  H    5.261153   5.049556   6.128959   6.219147   7.103870
    26  O    5.952489   5.833293   7.276082   7.392238   7.844514
    27  H    5.848387   5.794824   7.241967   7.406722   7.687959
    28  O    3.740949   3.719408   5.215403   5.496105   5.789898
                    6          7          8          9         10
     6  H    0.000000
     7  N    2.828520   0.000000
     8  H    3.054547   2.078014   0.000000
     9  H    3.439115   1.009209   2.210409   0.000000
    10  H    2.496839   1.012308   2.876825   1.612805   0.000000
    11  O    3.173944   3.622202   2.789115   4.382425   4.056659
    12  H    2.955640   3.882984   2.703308   4.525991   4.284883
    13  O    3.653486   2.606043   2.938163   3.475346   3.091263
    14  Cu   4.394440   2.069364   3.406455   2.640945   2.543914
    15  Cl   6.171214   4.287696   5.473336   4.892536   4.554567
    16  C    6.710093   3.980432   4.504212   3.781500   4.753616
    17  C    6.931483   4.143351   5.275076   3.958579   4.648036
    18  C    7.955284   5.151767   6.273080   4.723793   5.576955
    19  H    7.693272   4.936114   5.947414   4.320727   5.367433
    20  H    8.309770   5.592514   6.969080   5.221542   5.844124
    21  H    8.849250   6.023152   6.935324   5.594155   6.535114
    22  N    5.749814   3.064784   4.638130   3.016262   3.357550
    23  H    7.496511   4.814902   5.970456   4.806190   5.271439
    24  H    5.540935   2.867995   4.480042   2.542260   3.084030
    25  H    6.155887   3.690339   5.455733   3.755745   3.746133
    26  O    7.875702   5.181732   5.414812   4.876395   5.995607
    27  H    7.920588   5.378935   5.242533   5.098017   6.279877
    28  O    5.761350   3.207218   3.445316   3.172028   4.095125
                   11         12         13         14         15
    11  O    0.000000
    12  H    0.959336   0.000000
    13  O    2.167642   2.996332   0.000000
    14  Cu   4.022265   4.682911   2.013985   0.000000
    15  Cl   5.234821   6.103724   3.111559   2.267522   0.000000
    16  C    5.949708   6.483486   4.318066   2.925532   3.790723
    17  C    6.669437   7.247342   4.778696   2.932304   3.505599
    18  C    8.004999   8.499332   6.205736   4.316961   4.935980
    19  H    7.990582   8.372510   6.377299   4.550199   5.598703
    20  H    8.596857   9.118685   6.699107   4.717308   5.115305
    21  H    8.628258   9.140442   6.852570   5.068637   5.455724
    22  N    5.959012   6.511876   4.047946   2.041205   3.116316
    23  H    6.978781   7.660215   4.956870   3.211592   3.013439
    24  H    6.181244   6.605342   4.484352   2.588070   4.055049
    25  H    6.531049   7.131343   4.526104   2.552698   3.048117
    26  O    6.922594   7.417911   5.445359   4.215642   4.833127
    27  H    6.684312   7.135663   5.442662   4.538788   5.231266
    28  O    4.767062   5.291262   3.285357   2.304458   3.562404
                   16         17         18         19         20
    16  C    0.000000
    17  C    1.513411   0.000000
    18  C    2.543410   1.521534   0.000000
    19  H    2.829916   2.166345   1.086405   0.000000
    20  H    3.465907   2.141657   1.084802   1.762997   0.000000
    21  H    2.794508   2.155038   1.083283   1.761879   1.759235
    22  N    2.418289   1.472809   2.499184   2.792431   2.730774
    23  H    2.075863   1.087708   2.145780   3.056823   2.476119
    24  H    2.850684   2.044851   2.561713   2.459494   2.781114
    25  H    3.263565   2.038949   2.834217   3.291610   2.676359
    26  O    1.311124   2.367839   2.803829   3.074515   3.827909
    27  H    1.873657   3.209730   3.736435   3.886987   4.776314
    28  O    1.212075   2.401283   3.606526   3.738083   4.459488
                   21         22         23         24         25
    21  H    0.000000
    22  N    3.429176   0.000000
    23  H    2.471370   2.069669   0.000000
    24  H    3.596577   1.011034   2.891164   0.000000
    25  H    3.766103   1.010088   2.244352   1.612584   0.000000
    26  O    2.548221   3.593371   2.734619   3.936802   4.360651
    27  H    3.472143   4.284201   3.552585   4.604354   5.117382
    28  O    3.985659   2.683669   2.904703   3.081696   3.596967
                   26         27         28
    26  O    0.000000
    27  H    0.962796   0.000000
    28  O    2.218639   2.304900   0.000000
 Stoichiometry    C6H14ClCuN2O4(1+,2)
 Framework group  C1[X(C6H14ClCuN2O4)]
 Deg. of freedom    78
 Full point group                 C1      NOp   1
 RotChk:  IX=0 Diff= 6.60D-01
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        2.650885    0.143058    0.606942
      2          6           0        2.480162   -1.177169   -0.113779
      3          6           0        3.728836   -1.650015   -0.850894
      4          1           0        3.491611   -2.561327   -1.388976
      5          1           0        4.540333   -1.889767   -0.170398
      6          1           0        4.076349   -0.904154   -1.559678
      7          7           0        1.308924   -1.038307   -0.990565
      8          1           0        2.230296   -1.898373    0.661556
      9          1           0        0.832237   -1.925831   -1.050338
     10          1           0        1.608927   -0.821694   -1.932819
     11          8           0        3.712745    0.369127    1.324844
     12          1           0        4.344521   -0.352773    1.331666
     13          8           0        1.788620    1.004445    0.554917
     14         29           0        0.084098    0.522992   -0.403697
     15         17           0       -0.801644    2.590969   -0.119821
     16          6           0       -2.117477   -0.776964    1.018245
     17          6           0       -2.716504   -0.339850   -0.301039
     18          6           0       -3.835188   -1.243184   -0.798633
     19          1           0       -3.475531   -2.252420   -0.978539
     20          1           0       -4.231531   -0.846763   -1.727374
     21          1           0       -4.638811   -1.287038   -0.073533
     22          7           0       -1.621195   -0.185509   -1.273481
     23          1           0       -3.111189    0.655331   -0.108821
     24          1           0       -1.459233   -1.067666   -1.740125
     25          1           0       -1.910848    0.459254   -1.995047
     26          8           0       -3.002200   -1.219986    1.878502
     27          1           0       -2.572077   -1.435094    2.712587
     28          8           0       -0.935954   -0.685266    1.272647
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.7779045      0.3291969      0.2917816
 Leave Link  202 at Fri Jul  2 16:48:29 2021, MaxMem=  4294967296 cpu:         0.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l301.exe)
 Standard basis: 6-31++G(d,p) (6D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   387 symmetry adapted cartesian basis functions of A   symmetry.
 There are   384 symmetry adapted basis functions of A   symmetry.
   384 basis functions,   669 primitive gaussians,   387 cartesian basis functions
    71 alpha electrons       70 beta electrons
       nuclear repulsion energy      1567.1935757621 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   28 NActive=   28 NUniq=   28 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   28.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      28
 GePol: Total number of spheres                      =      28
 GePol: Number of exposed spheres                    =      28 (100.00%)
 GePol: Number of points                             =    2153
 GePol: Average weight of points                     =       0.14
 GePol: Minimum weight of points                     =   0.43D-09
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     137
 GePol: Fraction of low-weight points (<1% of avg)   =       6.36%
 GePol: Cavity surface area                          =    293.522 Ang**2
 GePol: Cavity volume                                =    305.121 Ang**3
 Leave Link  301 at Fri Jul  2 16:48:29 2021, MaxMem=  4294967296 cpu:         3.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   384 RedAO= T EigKep=  1.82D-06  NBF=   384
 NBsUse=   383 1.00D-06 EigRej=  7.09D-07 NBFU=   383
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   382   382   382   382   382 MxSgAt=    28 MxSgA2=    28.
 Leave Link  302 at Fri Jul  2 16:48:31 2021, MaxMem=  4294967296 cpu:        25.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Fri Jul  2 16:48:31 2021, MaxMem=  4294967296 cpu:         1.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l401.exe)
 Lowest energy guess from the checkpoint file:  "/gpfs/scratch/acf6/Gau-24394.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999058    0.042149    0.009606    0.003787 Ang=   4.97 deg.
 Guess basis will be translated and rotated to current coordinates.
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.974739   -0.222049   -0.023148   -0.006431 Ang= -25.81 deg.
 Guess basis will be translated and rotated to current coordinates.
 CkInt1:  FT= 2.32D-01
 Max alpha theta= 16.068 degrees.
 Max  beta theta= 16.063 degrees.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7531 S= 0.5015
 Leave Link  401 at Fri Jul  2 16:48:32 2021, MaxMem=  4294967296 cpu:        14.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=      476945 IEndB=      476945 NGot=  4294967296 MDV=  4294657148
 LenX=  4294657148 LenY=  4294506938
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 880000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    13906227.
 Iteration    1 A*A^-1 deviation from unit magnitude is 6.44D-15 for   2145.
 Iteration    1 A*A^-1 deviation from orthogonality  is 4.26D-15 for   1901   1208.
 Iteration    1 A^-1*A deviation from unit magnitude is 5.88D-15 for   2145.
 Iteration    1 A^-1*A deviation from orthogonality  is 1.07D-12 for   1775   1770.
 E= -2747.58567000956    
 DIIS: error= 7.72D-03 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2747.58567000956     IErMin= 1 ErrMin= 7.72D-03
 ErrMax= 7.72D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.80D-02 BMatP= 9.80D-02
 IDIUse=3 WtCom= 9.23D-01 WtEn= 7.72D-02
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=   104.029 Goal=   None    Shift=    0.000
 Gap=   234.142 Goal=   None    Shift=    0.000
 GapD=  104.029 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1.
 RMSDP=8.66D-03 MaxDP=1.57D+00              OVMax= 1.83D-02

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  3.66D-03    CP:  1.08D+00
 E= -2747.59077625925     Delta-E=       -0.005106249688 Rises=F Damp=F
 DIIS: error= 6.02D-04 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -2747.59077625925     IErMin= 2 ErrMin= 6.02D-04
 ErrMax= 6.02D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.78D-03 BMatP= 9.80D-02
 IDIUse=3 WtCom= 9.94D-01 WtEn= 6.02D-03
 Coeff-Com:  0.373D-01 0.963D+00
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:      0.371D-01 0.963D+00
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.305 Goal=   None    Shift=    0.000
 RMSDP=6.73D-04 MaxDP=5.63D-02 DE=-5.11D-03 OVMax= 8.09D-03

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  6.09D-04    CP:  1.07D+00  1.06D+00
 E= -2747.59065943629     Delta-E=        0.000116822951 Rises=F Damp=F
 DIIS: error= 8.48D-04 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 2 EnMin= -2747.59077625925     IErMin= 2 ErrMin= 6.02D-04
 ErrMax= 8.48D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.82D-03 BMatP= 2.78D-03
 IDIUse=3 WtCom= 2.56D-01 WtEn= 7.44D-01
 Coeff-Com: -0.582D-02 0.542D+00 0.464D+00
 Coeff-En:   0.000D+00 0.548D+00 0.452D+00
 Coeff:     -0.149D-02 0.546D+00 0.455D+00
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=4.93D-04 MaxDP=6.02D-02 DE= 1.17D-04 OVMax= 5.62D-03

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  1.71D-04    CP:  1.08D+00  1.08D+00  5.27D-01
 E= -2747.59130941348     Delta-E=       -0.000649977187 Rises=F Damp=F
 DIIS: error= 8.33D-05 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2747.59130941348     IErMin= 4 ErrMin= 8.33D-05
 ErrMax= 8.33D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.41D-05 BMatP= 2.78D-03
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.322D-02 0.195D+00 0.178D+00 0.630D+00
 Coeff:     -0.322D-02 0.195D+00 0.178D+00 0.630D+00
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=1.43D-04 MaxDP=1.53D-02 DE=-6.50D-04 OVMax= 5.22D-04

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  8.92D-05    CP:  1.08D+00  1.08D+00  5.91D-01  6.55D-01
 E= -2747.59131413926     Delta-E=       -0.000004725778 Rises=F Damp=F
 DIIS: error= 5.37D-05 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2747.59131413926     IErMin= 5 ErrMin= 5.37D-05
 ErrMax= 5.37D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.17D-06 BMatP= 3.41D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.200D-03-0.279D-01-0.177D-01 0.311D+00 0.735D+00
 Coeff:     -0.200D-03-0.279D-01-0.177D-01 0.311D+00 0.735D+00
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=1.00D-04 MaxDP=1.48D-02 DE=-4.73D-06 OVMax= 2.65D-04

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  2.00D-05    CP:  1.08D+00  1.08D+00  5.61D-01  9.07D-01  6.64D-01
 E= -2747.59131539339     Delta-E=       -0.000001254127 Rises=F Damp=F
 DIIS: error= 1.43D-05 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2747.59131539339     IErMin= 6 ErrMin= 1.43D-05
 ErrMax= 1.43D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.79D-07 BMatP= 8.17D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.114D-03-0.274D-01-0.206D-01 0.115D+00 0.371D+00 0.562D+00
 Coeff:      0.114D-03-0.274D-01-0.206D-01 0.115D+00 0.371D+00 0.562D+00
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=3.21D-05 MaxDP=4.16D-03 DE=-1.25D-06 OVMax= 1.67D-04

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  4.32D-06    CP:  1.08D+00  1.08D+00  5.76D-01  8.79D-01  7.82D-01
                    CP:  7.08D-01
 E= -2747.59131562810     Delta-E=       -0.000000234717 Rises=F Damp=F
 DIIS: error= 1.01D-05 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2747.59131562810     IErMin= 7 ErrMin= 1.01D-05
 ErrMax= 1.01D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.62D-07 BMatP= 9.79D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.699D-04-0.584D-02-0.457D-02-0.293D-02 0.247D-01 0.220D+00
 Coeff-Com:  0.768D+00
 Coeff:      0.699D-04-0.584D-02-0.457D-02-0.293D-02 0.247D-01 0.220D+00
 Coeff:      0.768D+00
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=6.61D-06 MaxDP=9.82D-04 DE=-2.35D-07 OVMax= 1.97D-04

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  2.39D-06    CP:  1.08D+00  1.08D+00  5.75D-01  9.01D-01  7.57D-01
                    CP:  7.69D-01  1.25D+00
 E= -2747.59131576404     Delta-E=       -0.000000135935 Rises=F Damp=F
 DIIS: error= 9.35D-06 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2747.59131576404     IErMin= 8 ErrMin= 9.35D-06
 ErrMax= 9.35D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.62D-08 BMatP= 1.62D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.186D-04 0.778D-02 0.586D-02-0.408D-01-0.124D+00-0.118D+00
 Coeff-Com:  0.190D+00 0.108D+01
 Coeff:     -0.186D-04 0.778D-02 0.586D-02-0.408D-01-0.124D+00-0.118D+00
 Coeff:      0.190D+00 0.108D+01
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=3.72D-06 MaxDP=3.26D-04 DE=-1.36D-07 OVMax= 2.89D-04

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  1.44D-06    CP:  1.08D+00  1.08D+00  5.76D-01  9.07D-01  7.60D-01
                    CP:  7.80D-01  1.66D+00  1.89D+00
 E= -2747.59131591883     Delta-E=       -0.000000154788 Rises=F Damp=F
 DIIS: error= 8.03D-06 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2747.59131591883     IErMin= 9 ErrMin= 8.03D-06
 ErrMax= 8.03D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.90D-08 BMatP= 7.62D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.356D-04 0.126D-02 0.943D-03 0.147D-01 0.192D-01-0.882D-01
 Coeff-Com: -0.519D+00-0.311D+00 0.188D+01
 Coeff:     -0.356D-04 0.126D-02 0.943D-03 0.147D-01 0.192D-01-0.882D-01
 Coeff:     -0.519D+00-0.311D+00 0.188D+01
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=5.76D-06 MaxDP=5.90D-04 DE=-1.55D-07 OVMax= 4.95D-04

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  1.88D-06    CP:  1.08D+00  1.08D+00  5.77D-01  9.18D-01  7.56D-01
                    CP:  7.82D-01  2.18D+00  3.00D+00  2.71D+00
 E= -2747.59131611826     Delta-E=       -0.000000199436 Rises=F Damp=F
 DIIS: error= 5.61D-06 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2747.59131611826     IErMin=10 ErrMin= 5.61D-06
 ErrMax= 5.61D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.69D-08 BMatP= 4.90D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.348D-06-0.635D-02-0.492D-02 0.425D-01 0.120D+00 0.609D-01
 Coeff-Com: -0.385D+00-0.120D+01 0.823D+00 0.155D+01
 Coeff:      0.348D-06-0.635D-02-0.492D-02 0.425D-01 0.120D+00 0.609D-01
 Coeff:     -0.385D+00-0.120D+01 0.823D+00 0.155D+01
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=9.97D-06 MaxDP=9.72D-04 DE=-1.99D-07 OVMax= 6.74D-04

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  5.04D-06    CP:  1.08D+00  1.08D+00  5.80D-01  9.28D-01  7.62D-01
                    CP:  7.21D-01  2.83D+00  3.00D+00  3.00D+00  3.00D+00
 E= -2747.59131627178     Delta-E=       -0.000000153515 Rises=F Damp=F
 DIIS: error= 2.55D-06 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2747.59131627178     IErMin=11 ErrMin= 2.55D-06
 ErrMax= 2.55D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.33D-09 BMatP= 2.69D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.165D-04-0.400D-02-0.308D-02 0.149D-01 0.575D-01 0.654D-01
 Coeff-Com:  0.663D-01-0.500D+00-0.381D+00 0.789D+00 0.895D+00
 Coeff:      0.165D-04-0.400D-02-0.308D-02 0.149D-01 0.575D-01 0.654D-01
 Coeff:      0.663D-01-0.500D+00-0.381D+00 0.789D+00 0.895D+00
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=5.90D-06 MaxDP=5.62D-04 DE=-1.54D-07 OVMax= 2.92D-04

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  2.09D-06    CP:  1.08D+00  1.08D+00  5.81D-01  9.32D-01  7.73D-01
                    CP:  6.73D-01  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.49D+00
 E= -2747.59131629716     Delta-E=       -0.000000025385 Rises=F Damp=F
 DIIS: error= 1.16D-06 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2747.59131629716     IErMin=12 ErrMin= 1.16D-06
 ErrMax= 1.16D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.82D-09 BMatP= 9.33D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.475D-05 0.225D-03 0.227D-03-0.576D-02-0.782D-02-0.197D-02
 Coeff-Com:  0.113D+00 0.824D-01-0.273D+00-0.770D-01 0.251D+00 0.918D+00
 Coeff:      0.475D-05 0.225D-03 0.227D-03-0.576D-02-0.782D-02-0.197D-02
 Coeff:      0.113D+00 0.824D-01-0.273D+00-0.770D-01 0.251D+00 0.918D+00
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=2.73D-06 MaxDP=3.96D-04 DE=-2.54D-08 OVMax= 7.34D-05

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  4.55D-07    CP:  1.08D+00  1.08D+00  5.82D-01  9.31D-01  7.82D-01
                    CP:  6.55D-01  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.61D+00  1.30D+00
 E= -2747.59131630010     Delta-E=       -0.000000002939 Rises=F Damp=F
 DIIS: error= 8.43D-07 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2747.59131630010     IErMin=13 ErrMin= 8.43D-07
 ErrMax= 8.43D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.93D-10 BMatP= 1.82D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.212D-05 0.118D-02 0.962D-03-0.678D-02-0.183D-01-0.188D-01
 Coeff-Com:  0.428D-01 0.171D+00-0.336D-01-0.250D+00-0.121D+00 0.449D+00
 Coeff-Com:  0.785D+00
 Coeff:     -0.212D-05 0.118D-02 0.962D-03-0.678D-02-0.183D-01-0.188D-01
 Coeff:      0.428D-01 0.171D+00-0.336D-01-0.250D+00-0.121D+00 0.449D+00
 Coeff:      0.785D+00
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=1.89D-06 MaxDP=2.99D-04 DE=-2.94D-09 OVMax= 2.94D-05

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  2.01D-07    CP:  1.08D+00  1.08D+00  5.82D-01  9.30D-01  7.87D-01
                    CP:  6.44D-01  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.66D+00  1.43D+00  1.49D+00
 E= -2747.59131630099     Delta-E=       -0.000000000888 Rises=F Damp=F
 DIIS: error= 7.44D-07 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -2747.59131630099     IErMin=14 ErrMin= 7.44D-07
 ErrMax= 7.44D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.30D-10 BMatP= 7.93D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.895D-06-0.342D-03-0.268D-03 0.320D-02 0.664D-02 0.479D-02
 Coeff-Com: -0.457D-01-0.642D-01 0.919D-01 0.802D-01-0.422D-01-0.392D+00
 Coeff-Com: -0.132D+00 0.149D+01
 Coeff:     -0.895D-06-0.342D-03-0.268D-03 0.320D-02 0.664D-02 0.479D-02
 Coeff:     -0.457D-01-0.642D-01 0.919D-01 0.802D-01-0.422D-01-0.392D+00
 Coeff:     -0.132D+00 0.149D+01
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=1.28D-06 MaxDP=1.81D-04 DE=-8.88D-10 OVMax= 2.49D-05

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  2.11D-07    CP:  1.08D+00  1.08D+00  5.83D-01  9.29D-01  7.90D-01
                    CP:  6.35D-01  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.70D+00  1.51D+00  1.78D+00  1.81D+00
 E= -2747.59131630198     Delta-E=       -0.000000000990 Rises=F Damp=F
 DIIS: error= 5.86D-07 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -2747.59131630198     IErMin=15 ErrMin= 5.86D-07
 ErrMax= 5.86D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.05D-10 BMatP= 3.30D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.165D-05-0.830D-03-0.677D-03 0.460D-02 0.127D-01 0.141D-01
 Coeff-Com: -0.274D-01-0.117D+00 0.159D-01 0.171D+00 0.988D-01-0.299D+00
 Coeff-Com: -0.567D+00-0.194D+00 0.189D+01
 Coeff:      0.165D-05-0.830D-03-0.677D-03 0.460D-02 0.127D-01 0.141D-01
 Coeff:     -0.274D-01-0.117D+00 0.159D-01 0.171D+00 0.988D-01-0.299D+00
 Coeff:     -0.567D+00-0.194D+00 0.189D+01
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=1.53D-06 MaxDP=2.25D-04 DE=-9.90D-10 OVMax= 3.53D-05

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  2.27D-07    CP:  1.08D+00  1.08D+00  5.83D-01  9.28D-01  7.93D-01
                    CP:  6.28D-01  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.73D+00  1.59D+00  2.21D+00  2.98D+00  2.25D+00
 E= -2747.59131630317     Delta-E=       -0.000000001193 Rises=F Damp=F
 DIIS: error= 3.57D-07 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -2747.59131630317     IErMin=16 ErrMin= 3.57D-07
 ErrMax= 3.57D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.82D-11 BMatP= 2.05D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.810D-06 0.862D-04 0.401D-04-0.119D-02-0.249D-02 0.627D-03
 Coeff-Com:  0.242D-01 0.231D-01-0.608D-01-0.222D-01 0.453D-01 0.226D+00
 Coeff-Com: -0.395D-01-0.105D+01 0.382D+00 0.147D+01
 Coeff:      0.810D-06 0.862D-04 0.401D-04-0.119D-02-0.249D-02 0.627D-03
 Coeff:      0.242D-01 0.231D-01-0.608D-01-0.222D-01 0.453D-01 0.226D+00
 Coeff:     -0.395D-01-0.105D+01 0.382D+00 0.147D+01
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=1.18D-06 MaxDP=1.96D-04 DE=-1.19D-09 OVMax= 3.10D-05

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  2.91D-07    CP:  1.08D+00  1.08D+00  5.83D-01  9.28D-01  7.95D-01
                    CP:  6.25D-01  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.77D+00  1.65D+00  2.40D+00  3.00D+00  3.00D+00
                    CP:  2.37D+00
 E= -2747.59131630348     Delta-E=       -0.000000000310 Rises=F Damp=F
 DIIS: error= 1.52D-07 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -2747.59131630348     IErMin=17 ErrMin= 1.52D-07
 ErrMax= 1.52D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.37D-11 BMatP= 9.82D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.522D-06 0.460D-03 0.346D-03-0.271D-02-0.779D-02-0.618D-02
 Coeff-Com:  0.218D-01 0.696D-01-0.309D-01-0.950D-01-0.370D-01 0.244D+00
 Coeff-Com:  0.252D+00-0.283D+00-0.790D+00 0.537D+00 0.113D+01
 Coeff:     -0.522D-06 0.460D-03 0.346D-03-0.271D-02-0.779D-02-0.618D-02
 Coeff:      0.218D-01 0.696D-01-0.309D-01-0.950D-01-0.370D-01 0.244D+00
 Coeff:      0.252D+00-0.283D+00-0.790D+00 0.537D+00 0.113D+01
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=7.01D-07 MaxDP=1.20D-04 DE=-3.10D-10 OVMax= 1.78D-05

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  1.77D-07    CP:  1.08D+00  1.08D+00  5.83D-01  9.29D-01  7.96D-01
                    CP:  6.23D-01  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.80D+00  1.67D+00  2.40D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  1.92D+00
 E= -2747.59131630384     Delta-E=       -0.000000000357 Rises=F Damp=F
 DIIS: error= 3.40D-08 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=18 EnMin= -2747.59131630384     IErMin=18 ErrMin= 3.40D-08
 ErrMax= 3.40D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.56D-12 BMatP= 3.37D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.334D-06 0.136D-03 0.104D-03-0.642D-03-0.218D-02-0.194D-02
 Coeff-Com:  0.241D-02 0.188D-01 0.119D-02-0.272D-01-0.214D-01 0.395D-01
 Coeff-Com:  0.870D-01 0.115D+00-0.329D+00-0.119D+00 0.344D+00 0.892D+00
 Coeff:     -0.334D-06 0.136D-03 0.104D-03-0.642D-03-0.218D-02-0.194D-02
 Coeff:      0.241D-02 0.188D-01 0.119D-02-0.272D-01-0.214D-01 0.395D-01
 Coeff:      0.870D-01 0.115D+00-0.329D+00-0.119D+00 0.344D+00 0.892D+00
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=1.72D-07 MaxDP=3.00D-05 DE=-3.57D-10 OVMax= 3.96D-06

 Cycle  19  Pass 1  IDiag  1:
 RMSU=  4.77D-08    CP:  1.08D+00  1.08D+00  5.83D-01  9.29D-01  7.96D-01
                    CP:  6.23D-01  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.80D+00  1.68D+00  2.37D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  2.20D+00  1.50D+00
 E= -2747.59131630377     Delta-E=        0.000000000068 Rises=F Damp=F
 DIIS: error= 1.48D-08 at cycle  19 NSaved=  19.
 NSaved=19 IEnMin=18 EnMin= -2747.59131630384     IErMin=19 ErrMin= 1.48D-08
 ErrMax= 1.48D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.02D-12 BMatP= 5.56D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.529D-07-0.857D-04-0.640D-04 0.555D-03 0.148D-02 0.117D-02
 Coeff-Com: -0.526D-02-0.135D-01 0.866D-02 0.179D-01 0.436D-02-0.527D-01
 Coeff-Com: -0.447D-01 0.100D+00 0.123D+00-0.168D+00-0.205D+00 0.237D+00
 Coeff-Com:  0.994D+00
 Coeff:      0.529D-07-0.857D-04-0.640D-04 0.555D-03 0.148D-02 0.117D-02
 Coeff:     -0.526D-02-0.135D-01 0.866D-02 0.179D-01 0.436D-02-0.527D-01
 Coeff:     -0.447D-01 0.100D+00 0.123D+00-0.168D+00-0.205D+00 0.237D+00
 Coeff:      0.994D+00
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=5.74D-08 MaxDP=7.89D-06 DE= 6.82D-11 OVMax= 1.17D-06

 Cycle  20  Pass 1  IDiag  1:
 RMSU=  9.76D-09    CP:  1.08D+00  1.08D+00  5.83D-01  9.29D-01  7.96D-01
                    CP:  6.24D-01  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.80D+00  1.68D+00  2.36D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  2.30D+00  1.72D+00  1.43D+00
 E= -2747.59131630370     Delta-E=        0.000000000073 Rises=F Damp=F
 DIIS: error= 7.76D-09 at cycle  20 NSaved=  20.
 NSaved=20 IEnMin=18 EnMin= -2747.59131630384     IErMin=20 ErrMin= 7.76D-09
 ErrMax= 7.76D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.48D-13 BMatP= 1.02D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.426D-07-0.188D-04-0.132D-04 0.823D-04 0.318D-03 0.236D-03
 Coeff-Com: -0.327D-03-0.259D-02 0.137D-04 0.349D-02 0.312D-02-0.635D-02
 Coeff-Com: -0.110D-01-0.151D-01 0.449D-01 0.146D-01-0.475D-01-0.117D+00
 Coeff-Com:  0.242D-02 0.113D+01
 Coeff:      0.426D-07-0.188D-04-0.132D-04 0.823D-04 0.318D-03 0.236D-03
 Coeff:     -0.327D-03-0.259D-02 0.137D-04 0.349D-02 0.312D-02-0.635D-02
 Coeff:     -0.110D-01-0.151D-01 0.449D-01 0.146D-01-0.475D-01-0.117D+00
 Coeff:      0.242D-02 0.113D+01
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=2.50D-08 MaxDP=4.39D-06 DE= 7.28D-11 OVMax= 2.87D-07

 Cycle  21  Pass 1  IDiag  1:
 Restarting incremental Fock formation.
 E= -2747.59131630382     Delta-E=       -0.000000000118 Rises=F Damp=F
 DIIS: error= 4.23D-09 at cycle  21 NSaved=  20.
 NSaved=20 IEnMin=17 EnMin= -2747.59131630384     IErMin=20 ErrMin= 4.23D-09
 ErrMax= 4.23D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.05D-14 BMatP= 1.48D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.171D-04 0.131D-04-0.117D-03-0.293D-03-0.249D-03 0.113D-02
 Coeff-Com:  0.277D-02-0.190D-02-0.365D-02-0.675D-03 0.107D-01 0.983D-02
 Coeff-Com: -0.233D-01-0.246D-01 0.380D-01 0.436D-01-0.610D-01-0.229D+00
 Coeff-Com:  0.853D-01 0.115D+01
 Coeff:      0.171D-04 0.131D-04-0.117D-03-0.293D-03-0.249D-03 0.113D-02
 Coeff:      0.277D-02-0.190D-02-0.365D-02-0.675D-03 0.107D-01 0.983D-02
 Coeff:     -0.233D-01-0.246D-01 0.380D-01 0.436D-01-0.610D-01-0.229D+00
 Coeff:      0.853D-01 0.115D+01
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=1.65D-08 MaxDP=2.21D-06 DE=-1.18D-10 OVMax= 1.99D-07

 Cycle  22  Pass 1  IDiag  1:
 RMSU=  9.07D-09    CP:  1.00D+00
 E= -2747.59131630367     Delta-E=        0.000000000145 Rises=F Damp=F
 DIIS: error= 2.54D-09 at cycle  22 NSaved=  20.
 NSaved=20 IEnMin=16 EnMin= -2747.59131630384     IErMin=20 ErrMin= 2.54D-09
 ErrMax= 2.54D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.02D-14 BMatP= 4.05D-14
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.434D-06 0.139D-05-0.140D-04-0.430D-05-0.495D-04 0.803D-04
 Coeff-Com:  0.136D-03-0.893D-04-0.460D-03 0.686D-04 0.123D-02 0.496D-02
 Coeff-Com: -0.687D-02-0.569D-02 0.700D-02 0.268D-01 0.453D-02-0.267D+00
 Coeff-Com:  0.355D-01 0.120D+01
 Coeff:      0.434D-06 0.139D-05-0.140D-04-0.430D-05-0.495D-04 0.803D-04
 Coeff:      0.136D-03-0.893D-04-0.460D-03 0.686D-04 0.123D-02 0.496D-02
 Coeff:     -0.687D-02-0.569D-02 0.700D-02 0.268D-01 0.453D-02-0.267D+00
 Coeff:      0.355D-01 0.120D+01
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=3.12D-09 MaxDP=3.88D-07 DE= 1.45D-10 OVMax= 1.02D-07

 Error on total polarization charges =  0.01451
 SCF Done:  E(UBHandHLYP) =  -2747.59131630     A.U. after   22 cycles
            NFock= 22  Conv=0.31D-08     -V/T= 2.0031
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7530 S= 0.5015
 <L.S>= 0.000000000000E+00
 KE= 2.739174426560D+03 PE=-9.641747239731D+03 EE= 2.587787921105D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7530,   after     0.7500
 Leave Link  502 at Fri Jul  2 16:52:00 2021, MaxMem=  4294967296 cpu:      3273.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   383
 NBasis=   384 NAE=    71 NBE=    70 NFC=     0 NFV=     0
 NROrb=    383 NOA=    71 NOB=    70 NVA=   312 NVB=   313

 **** Warning!!: The largest alpha MO coefficient is  0.12194003D+03


 **** Warning!!: The largest beta MO coefficient is  0.11788907D+03

 Leave Link  801 at Fri Jul  2 16:52:00 2021, MaxMem=  4294967296 cpu:         0.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1101.exe)
 Using compressed storage, NAtomX=    28.
 Will process     29 centers per pass.
 Leave Link 1101 at Fri Jul  2 16:52:00 2021, MaxMem=  4294967296 cpu:         7.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Fri Jul  2 16:52:00 2021, MaxMem=  4294967296 cpu:         1.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    28.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966968.
 G2DrvN: will do    29 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     248
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Fri Jul  2 16:56:30 2021, MaxMem=  4294967296 cpu:      4245.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294966246 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 880000000 NMat=  87 IRICut=     217 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=   87 NMatS0=     87 NMatT0=    0 NMatD0=   87 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are    87 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
     84 vectors produced by pass  0 Test12= 5.06D-14 1.15D-09 XBig12= 1.17D+02 2.53D+00.
 AX will form    84 AO Fock derivatives at one time.
     84 vectors produced by pass  1 Test12= 5.06D-14 1.15D-09 XBig12= 1.12D+01 4.76D-01.
     84 vectors produced by pass  2 Test12= 5.06D-14 1.15D-09 XBig12= 2.51D-01 1.38D-01.
     84 vectors produced by pass  3 Test12= 5.06D-14 1.15D-09 XBig12= 3.24D-03 4.67D-03.
     84 vectors produced by pass  4 Test12= 5.06D-14 1.15D-09 XBig12= 3.81D-05 5.18D-04.
     84 vectors produced by pass  5 Test12= 5.06D-14 1.15D-09 XBig12= 3.46D-07 4.09D-05.
     80 vectors produced by pass  6 Test12= 5.06D-14 1.15D-09 XBig12= 3.80D-09 4.52D-06.
     27 vectors produced by pass  7 Test12= 5.06D-14 1.15D-09 XBig12= 3.75D-11 4.49D-07.
      3 vectors produced by pass  8 Test12= 5.06D-14 1.15D-09 XBig12= 3.15D-13 2.51D-08.
      2 vectors produced by pass  9 Test12= 5.06D-14 1.15D-09 XBig12= 3.97D-15 3.42D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 3.55D-15
 Solved reduced A of dimension   616 with    87 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      155.79 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Fri Jul  2 17:14:16 2021, MaxMem=  4294967296 cpu:     16986.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     248
 Leave Link  701 at Fri Jul  2 17:14:25 2021, MaxMem=  4294967296 cpu:       142.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Fri Jul  2 17:14:25 2021, MaxMem=  4294967296 cpu:         0.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Fri Jul  2 17:18:00 2021, MaxMem=  4294967296 cpu:      3429.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l716.exe)
 Dipole        = 1.74194612D+00-5.95653814D+00-2.01746117D+00
 Polarizability= 1.74995205D+02-7.70353391D+00 1.53189201D+02
                 5.41671368D+00 2.06341764D+00 1.39171772D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000123904    0.000290040    0.000241104
      2        6          -0.000842954   -0.000808337   -0.000806522
      3        6          -0.000125884    0.000072919    0.000307034
      4        1          -0.000074349    0.000145675    0.000044027
      5        1           0.000356732    0.000585820   -0.000066958
      6        1           0.000187410   -0.000105296    0.000162876
      7        7           0.000316132    0.000219269    0.001153891
      8        1           0.000449708    0.000262117    0.000014803
      9        1           0.000411344   -0.000000285   -0.000038388
     10        1          -0.000207808   -0.000314064    0.000280694
     11        8           0.000192968    0.000248605   -0.000218894
     12        1          -0.000329893   -0.000384996    0.000390105
     13        8          -0.000522670    0.000333735   -0.000841244
     14       29           0.000349564   -0.001122643   -0.000836567
     15       17          -0.000246025    0.000711183    0.000477006
     16        6           0.000353064    0.000008239    0.000000676
     17        6          -0.000015009   -0.000007980    0.000160479
     18        6           0.000049965   -0.000043634    0.000003947
     19        1          -0.000070246   -0.000174547   -0.000191544
     20        1           0.000018052    0.000086141   -0.000058179
     21        1           0.000015908    0.000003286    0.000022708
     22        7          -0.000052621   -0.000004046    0.000084314
     23        1           0.000032329    0.000023866   -0.000016631
     24        1          -0.000113530   -0.000072090    0.000268517
     25        1           0.000001049    0.000163429   -0.000143474
     26        8          -0.000146855   -0.000060423    0.000163075
     27        1           0.000068446    0.000106729   -0.000071345
     28        8          -0.000178731   -0.000162715   -0.000485514
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.001153891 RMS     0.000349932
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Leave Link  716 at Fri Jul  2 17:18:00 2021, MaxMem=  4294967296 cpu:         3.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.000989498 RMS     0.000300497
 Search for a local minimum.
 Step number   9 out of a maximum of  162
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .30050D-03 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Second derivative matrix not updated -- analytic derivatives used.
 ITU=  0 -1  0  0  0  1  0  0  0
 Use linear search instead of GDIIS.
     Eigenvalues ---   -0.00314   0.00126   0.00174   0.00243   0.00281
     Eigenvalues ---    0.00304   0.00393   0.01067   0.01231   0.01686
     Eigenvalues ---    0.01955   0.02153   0.02783   0.02894   0.03699
     Eigenvalues ---    0.03847   0.03997   0.04146   0.04524   0.04619
     Eigenvalues ---    0.04739   0.04756   0.04823   0.04903   0.05055
     Eigenvalues ---    0.05383   0.05487   0.05741   0.05798   0.05902
     Eigenvalues ---    0.06126   0.07295   0.08872   0.09410   0.09555
     Eigenvalues ---    0.10756   0.12093   0.13122   0.13368   0.13869
     Eigenvalues ---    0.14035   0.14192   0.15694   0.15993   0.16442
     Eigenvalues ---    0.17334   0.17853   0.18099   0.20046   0.21344
     Eigenvalues ---    0.24535   0.24779   0.25998   0.30159   0.30392
     Eigenvalues ---    0.32204   0.33981   0.34710   0.35978   0.36011
     Eigenvalues ---    0.36025   0.36171   0.36178   0.36475   0.36671
     Eigenvalues ---    0.36905   0.37249   0.46904   0.47303   0.47911
     Eigenvalues ---    0.48148   0.49390   0.51275   0.55235   0.56257
     Eigenvalues ---    0.69163   0.82968   0.89734
 Eigenvalue     1 is  -3.14D-03 should be greater than     0.000000 Eigenvector:
                          D32       D30       D34       D10       D9
   1                    0.30755   0.30231   0.29858   0.26809   0.26731
                          A53       D2        D5        D3        D6
   1                    0.24412  -0.22044  -0.21970  -0.21471  -0.21397
 RFO step:  Lambda=-3.13998187D-03 EMin=-3.13996101D-03
 I=     1 Eig=   -3.14D-03 Dot1= -4.55D-06
 I=     1 Stepn= -6.00D-01 RXN=   6.00D-01 EDone=F
 Mixed    1 eigenvectors in step.  Raw Step.Grad=  4.55D-06.
 RFO eigenvector is Hessian eigenvector with negative curvature.
 Taking step of  6.00D-01 in eigenvector direction(s).  Step.Grad=  1.63D-05.
 Quintic linear search produced a step of  0.09038.
 Iteration  1 RMS(Cart)=  0.19551002 RMS(Int)=  0.00980910
 Iteration  2 RMS(Cart)=  0.02059804 RMS(Int)=  0.00150330
 Iteration  3 RMS(Cart)=  0.00016975 RMS(Int)=  0.00149986
 Iteration  4 RMS(Cart)=  0.00000020 RMS(Int)=  0.00149986
 ITry= 1 IFail=0 DXMaxC= 9.98D-01 DCOld= 1.00D+10 DXMaxT= 2.52D-01 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.86066   0.00021  -0.00001   0.00344   0.00509   2.86575
    R2        2.45958   0.00003   0.00005  -0.00450  -0.00445   2.45512
    R3        2.30531  -0.00011   0.00009   0.00058   0.00105   2.30636
    R4        2.88213  -0.00041   0.00029   0.00038   0.00067   2.88280
    R5        2.77721   0.00041   0.00001   0.00370   0.00490   2.78211
    R6        2.05599   0.00001  -0.00008   0.00141   0.00133   2.05733
    R7        2.04955  -0.00013   0.00004  -0.00025  -0.00021   2.04933
    R8        2.05197  -0.00040   0.00000   0.00248   0.00248   2.05444
    R9        2.05229  -0.00005   0.00004   0.00035   0.00039   2.05267
   R10        1.90713   0.00027   0.00001   0.00003   0.00004   1.90717
   R11        1.91298   0.00028  -0.00004   0.00020   0.00016   1.91314
   R12        3.91053  -0.00009   0.00100   0.00340   0.00346   3.91399
   R13        1.81288   0.00048  -0.00007  -0.00229  -0.00236   1.81053
   R14        3.80588   0.00055  -0.00198  -0.01720  -0.02054   3.78534
   R15        4.28500   0.00060   0.00115   0.00763   0.00878   4.29378
   R16        3.85732  -0.00004  -0.00020  -0.00649  -0.00671   3.85061
   R17        2.85993   0.00029  -0.00005  -0.00024  -0.00029   2.85964
   R18        2.47766  -0.00013   0.00003   0.00074   0.00077   2.47844
   R19        2.29049   0.00028  -0.00002  -0.00042  -0.00044   2.29005
   R20        2.87528   0.00002  -0.00006  -0.00134  -0.00140   2.87388
   R21        2.78321   0.00031  -0.00008  -0.00201  -0.00208   2.78112
   R22        2.05547   0.00003  -0.00004   0.00001  -0.00002   2.05545
   R23        2.05301   0.00016  -0.00004  -0.00037  -0.00042   2.05259
   R24        2.04998   0.00001   0.00000   0.00049   0.00050   2.05048
   R25        2.04711  -0.00002   0.00001  -0.00011  -0.00010   2.04701
   R26        1.91058   0.00019  -0.00002   0.00010   0.00008   1.91066
   R27        1.90879   0.00001  -0.00001   0.00006   0.00005   1.90884
   R28        1.81942  -0.00002   0.00001  -0.00011  -0.00010   1.81932
    A1        2.10145  -0.00045   0.00005   0.00215   0.00317   2.10461
    A2        2.11273   0.00023   0.00034  -0.00253  -0.00411   2.10862
    A3        2.06864   0.00022  -0.00039   0.00039   0.00097   2.06961
    A4        1.99123  -0.00027  -0.00070   0.00810   0.00754   1.99877
    A5        1.86661   0.00045   0.00069  -0.01179  -0.01173   1.85488
    A6        1.83872  -0.00017   0.00038  -0.00182  -0.00132   1.83740
    A7        1.97516  -0.00036  -0.00040  -0.00446  -0.00421   1.97095
    A8        1.90385   0.00047  -0.00051   0.00196   0.00132   1.90517
    A9        1.88049  -0.00011   0.00069   0.00834   0.00880   1.88929
   A10        1.89780   0.00018  -0.00016   0.00104   0.00088   1.89868
   A11        1.95781  -0.00069   0.00030   0.00074   0.00103   1.95884
   A12        1.94387   0.00009  -0.00020   0.00293   0.00272   1.94659
   A13        1.86383   0.00032   0.00004  -0.00615  -0.00611   1.85772
   A14        1.89998  -0.00013   0.00024  -0.00172  -0.00148   1.89849
   A15        1.89812   0.00024  -0.00021   0.00268   0.00247   1.90058
   A16        1.90570   0.00040   0.00004   0.00669   0.00778   1.91347
   A17        1.91702  -0.00003   0.00006  -0.01047  -0.00907   1.90796
   A18        1.95390  -0.00067   0.00266   0.00251   0.00092   1.95482
   A19        1.84734  -0.00011  -0.00014   0.00491   0.00426   1.85159
   A20        1.98312   0.00002  -0.00081  -0.01802  -0.01745   1.96567
   A21        1.85244   0.00041  -0.00198   0.01442   0.01372   1.86617
   A22        1.99379  -0.00025   0.00067  -0.01716  -0.01649   1.97730
   A23        2.03724  -0.00062   0.00212   0.01492   0.00960   2.04685
   A24        1.38413   0.00057   0.00056   0.00150   0.00424   1.38837
   A25        1.68279  -0.00070  -0.00084  -0.01702  -0.01070   1.67209
   A26        1.62381  -0.00028  -0.00016  -0.02407  -0.01689   1.60693
   A27        1.61437   0.00043  -0.00015  -0.01051  -0.01062   1.60375
   A28        1.98501  -0.00056   0.00025  -0.00012   0.00013   1.98513
   A29        2.14952   0.00079  -0.00023  -0.00191  -0.00214   2.14737
   A30        2.14793  -0.00023  -0.00001   0.00202   0.00201   2.14994
   A31        1.98736  -0.00056   0.00033   0.00675   0.00707   1.99443
   A32        1.88754   0.00096  -0.00056  -0.00275  -0.00330   1.88424
   A33        1.82743  -0.00013   0.00010  -0.00029  -0.00019   1.82724
   A34        1.97477  -0.00033   0.00010  -0.00450  -0.00440   1.97037
   A35        1.91156   0.00027   0.00006   0.00018   0.00023   1.91179
   A36        1.86571  -0.00017  -0.00006   0.00062   0.00056   1.86627
   A37        1.94151  -0.00014   0.00021  -0.00065  -0.00044   1.94107
   A38        1.90885  -0.00002  -0.00004  -0.00260  -0.00264   1.90621
   A39        1.92896   0.00006  -0.00001   0.00228   0.00226   1.93123
   A40        1.89510   0.00015  -0.00019  -0.00095  -0.00115   1.89396
   A41        1.89529   0.00000   0.00002   0.00237   0.00239   1.89767
   A42        1.89317  -0.00003   0.00000  -0.00047  -0.00046   1.89271
   A43        1.95663   0.00099  -0.00028   0.00928   0.00915   1.96578
   A44        1.94518  -0.00042  -0.00030  -0.00055  -0.00097   1.94421
   A45        1.89907  -0.00025   0.00048  -0.00857  -0.00825   1.89082
   A46        1.90969  -0.00013  -0.00022  -0.00032  -0.00081   1.90888
   A47        1.90212  -0.00041   0.00021  -0.00126  -0.00041   1.90171
   A48        1.84749   0.00017   0.00015   0.00081   0.00070   1.84820
   A49        1.92032   0.00016  -0.00011   0.00083   0.00072   1.92103
   A50        3.29716  -0.00028  -0.00099  -0.02753  -0.02131   3.27585
   A51        3.23819   0.00015  -0.00031  -0.03458  -0.02750   3.21068
   A52        3.40066   0.00076   0.00410  -0.09923  -0.09560   3.30506
   A53        3.21209  -0.00025  -0.00418  -0.14647  -0.15229   3.05981
    D1       -0.79018  -0.00009  -0.00646   0.12302   0.11663  -0.67355
    D2       -2.98807   0.00023  -0.00599   0.13226   0.12592  -2.86215
    D3        1.29742   0.00023  -0.00724   0.12883   0.12169   1.41911
    D4        2.38079  -0.00019  -0.00661   0.12258   0.11545   2.49625
    D5        0.18291   0.00013  -0.00614   0.13182   0.12474   0.30765
    D6       -1.81479   0.00013  -0.00739   0.12838   0.12052  -1.69427
    D7        0.01518   0.00025  -0.00146   0.11206   0.11034   0.12551
    D8        3.12812   0.00035  -0.00130   0.11244   0.11140  -3.04367
    D9        0.08371  -0.00003  -0.00365  -0.16039  -0.16337  -0.07966
   D10       -3.02904  -0.00012  -0.00381  -0.16085  -0.16457   3.08958
   D11       -3.07425  -0.00012   0.00149   0.00640   0.00804  -3.06621
   D12        1.15155  -0.00022   0.00137   0.01289   0.01440   1.16595
   D13       -0.98063  -0.00011   0.00156   0.00675   0.00845  -0.97217
   D14       -0.93459  -0.00002   0.00155  -0.00671  -0.00525  -0.93984
   D15       -2.99198  -0.00012   0.00142  -0.00022   0.00111  -2.99087
   D16        1.15903  -0.00001   0.00162  -0.00636  -0.00483   1.15419
   D17        1.15844  -0.00007   0.00181   0.00232   0.00407   1.16251
   D18       -0.89895  -0.00017   0.00168   0.00880   0.01043  -0.88852
   D19       -3.03113  -0.00006   0.00188   0.00266   0.00449  -3.02664
   D20       -2.55546   0.00009   0.01149  -0.02302  -0.01095  -2.56641
   D21        1.70925   0.00001   0.01160  -0.02685  -0.01536   1.69390
   D22       -0.34400  -0.00007   0.01238  -0.03958  -0.02712  -0.37112
   D23        1.52024   0.00035   0.01214  -0.02143  -0.00896   1.51128
   D24       -0.49823   0.00027   0.01226  -0.02526  -0.01337  -0.51160
   D25       -2.55148   0.00019   0.01303  -0.03800  -0.02513  -2.57661
   D26       -0.58610   0.00006   0.01256  -0.02683  -0.01402  -0.60012
   D27       -2.60457  -0.00002   0.01268  -0.03066  -0.01843  -2.62300
   D28        1.62536  -0.00010   0.01345  -0.04340  -0.03019   1.59517
   D29        0.31516   0.00003  -0.01153  -0.02077  -0.03150   0.28366
   D30       -2.73198  -0.00013  -0.01544  -0.18139  -0.19652  -2.92850
   D31        2.48403   0.00005  -0.00999  -0.02392  -0.03394   2.45009
   D32       -0.56311  -0.00011  -0.01391  -0.18453  -0.19896  -0.76207
   D33       -1.77634   0.00018  -0.01189  -0.01854  -0.02967  -1.80601
   D34        1.45970   0.00002  -0.01581  -0.17915  -0.19468   1.26502
   D35       -0.22494  -0.00007   0.00868   0.09907   0.10691  -0.11803
   D36       -3.09373   0.00063   0.01212  -0.02382  -0.01228  -3.10601
   D37        1.90216   0.00023   0.01764   0.06313   0.08427   1.98644
   D38       -0.20594   0.00001   0.01730   0.01681   0.03608  -0.16985
   D39       -2.24855   0.00029   0.01850   0.06272   0.08135  -2.16721
   D40        2.15307   0.00038   0.00893  -0.05773  -0.05032   2.10275
   D41        0.00574   0.00014   0.00965  -0.06370  -0.05528  -0.04954
   D42       -2.02499   0.00032   0.00934  -0.05918  -0.05061  -2.07561
   D43       -1.24759  -0.00038   0.00483   0.04150   0.04528  -1.20231
   D44        2.88826  -0.00062   0.00555   0.03553   0.04032   2.92858
   D45        0.85753  -0.00043   0.00524   0.04006   0.04498   0.90252
   D46       -0.69121  -0.00005   0.00062   0.00607   0.00668  -0.68452
   D47       -2.90221   0.00005   0.00069   0.00922   0.00991  -2.89230
   D48        1.39621  -0.00012   0.00094   0.00983   0.01078   1.40698
   D49        2.49049   0.00004   0.00054   0.00633   0.00687   2.49736
   D50        0.27949   0.00013   0.00061   0.00948   0.01009   0.28958
   D51       -1.70528  -0.00003   0.00087   0.01009   0.01096  -1.69432
   D52       -3.08537   0.00014  -0.00022  -0.00025  -0.00047  -3.08584
   D53        0.01616   0.00008  -0.00015  -0.00062  -0.00076   0.01540
   D54       -1.08022  -0.00023  -0.00071  -0.01232  -0.01303  -1.09324
   D55        3.10969  -0.00030  -0.00058  -0.00903  -0.00961   3.10008
   D56        1.02661  -0.00029  -0.00055  -0.00823  -0.00877   1.01784
   D57        1.08444   0.00035  -0.00112  -0.01428  -0.01541   1.06903
   D58       -1.00884   0.00027  -0.00099  -0.01099  -0.01199  -1.02083
   D59       -3.09192   0.00028  -0.00096  -0.01019  -0.01115  -3.10307
   D60       -3.11934   0.00010  -0.00108  -0.01628  -0.01736  -3.13670
   D61        1.07057   0.00003  -0.00095  -0.01298  -0.01394   1.05663
   D62       -1.01251   0.00004  -0.00093  -0.01218  -0.01310  -1.02562
   D63       -0.61498  -0.00009  -0.00160  -0.02007  -0.02149  -0.63647
   D64        1.55225  -0.00003  -0.00235  -0.01450  -0.01687   1.53538
   D65       -2.71833  -0.00013  -0.00217  -0.01440  -0.01671  -2.73503
   D66       -2.83328   0.00014  -0.00167  -0.02346  -0.02496  -2.85824
   D67       -0.66605   0.00021  -0.00241  -0.01789  -0.02034  -0.68639
   D68        1.34655   0.00011  -0.00223  -0.01780  -0.02017   1.32638
   D69        1.34426   0.00013  -0.00177  -0.02138  -0.02297   1.32128
   D70       -2.77170   0.00019  -0.00251  -0.01581  -0.01835  -2.79005
   D71       -0.75909   0.00009  -0.00233  -0.01571  -0.01818  -0.77728
         Item               Value     Threshold  Converged?
 Maximum Force            0.000989     0.000450     NO 
 RMS     Force            0.000300     0.000300     NO 
 Maximum Displacement     0.997629     0.001800     NO 
 RMS     Displacement     0.196773     0.001200     NO 
 Predicted change in Energy=-6.164290D-04
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Fri Jul  2 17:18:00 2021, MaxMem=  4294967296 cpu:         0.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.490582   -0.673763   -0.628254
      2          6           0       -1.957832   -2.007223   -0.140599
      3          6           0       -2.961738   -2.838415    0.652169
      4          1           0       -2.464984   -3.730192    1.018261
      5          1           0       -3.790927   -3.178737    0.036901
      6          1           0       -3.356377   -2.285208    1.499586
      7          7           0       -0.732845   -1.709051    0.619637
      8          1           0       -1.676423   -2.550341   -1.041198
      9          1           0       -0.072876   -2.464564    0.509237
     10          1           0       -0.952575   -1.670519    1.607145
     11          8           0       -3.711256   -0.567629   -1.060226
     12          1           0       -4.229808   -1.362596   -0.929583
     13          8           0       -1.775115    0.314739   -0.651161
     14         29           0        0.069317    0.130746    0.108235
     15         17           0        0.536499    2.320310   -0.279462
     16          6           0        2.584612   -0.686538   -1.184660
     17          6           0        2.999211   -0.071347    0.134277
     18          6           0        4.272533   -0.657093    0.724497
     19          1           0        4.150661   -1.711864    0.953417
     20          1           0        4.515749   -0.131241    1.641935
     21          1           0        5.100334   -0.544211    0.035014
     22          7           0        1.852382   -0.152083    1.053073
     23          1           0        3.152774    0.982089   -0.088815
     24          1           0        1.875039   -1.037505    1.540710
     25          1           0        1.951190    0.558145    1.764509
     26          8           0        3.590234   -0.945520   -1.985765
     27          1           0        3.264620   -1.287321   -2.824822
     28          8           0        1.427605   -0.880270   -1.488577
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.516491   0.000000
     3  C    2.558747   1.525513   0.000000
     4  H    3.471804   2.137471   1.084460   0.000000
     5  H    2.899694   2.182702   1.087165   1.739337   0.000000
     6  H    2.806076   2.173341   1.086228   1.764718   1.768241
     7  N    2.391379   1.472229   2.498897   2.691509   3.442590
     8  H    2.086845   1.088691   2.145347   2.501050   2.455261
     9  H    3.216545   2.045607   2.916456   2.753743   3.815370
    10  H    2.890675   2.044143   2.512508   2.622292   3.577238
    11  O    1.299195   2.447987   2.941180   3.984357   2.833359
    12  H    1.894781   2.489963   2.507585   3.537543   2.103587
    13  O    1.220472   2.384442   3.612356   4.429938   4.091613
    14  Cu   2.782577   2.956715   4.277742   4.707194   5.085199
    15  Cl   4.271925   4.996850   6.302225   6.877613   7.004728
    16  C    5.105619   4.844385   6.226276   6.294054   6.953472
    17  C    5.575140   5.328737   6.592252   6.635209   7.468020
    18  C    6.897097   6.433404   7.556326   7.411098   8.476489
    19  H    6.905465   6.212712   7.207363   6.916980   8.127763
    20  H    7.384901   6.971656   8.013815   7.878582   8.992454
    21  H    7.620940   7.210337   8.404836   8.267484   9.273363
    22  N    4.686187   4.402741   5.527464   5.607471   6.483840
    23  H    5.905956   5.920892   7.247936   7.415553   8.095880
    24  H    4.888289   4.296284   5.237098   5.134133   6.240953
    25  H    5.193482   5.048861   6.075424   6.200751   7.065467
    26  O    6.236427   5.942465   7.312325   7.310557   7.972452
    27  H    6.190616   5.915853   7.298143   7.318830   7.845232
    28  O    4.016839   3.814217   5.261507   5.436777   5.902806
                    6          7          8          9         10
     6  H    0.000000
     7  N    2.826515   0.000000
     8  H    3.057470   2.087219   0.000000
     9  H    3.434288   1.009232   2.232167   0.000000
    10  H    2.483480   1.012392   2.883013   1.615482   0.000000
    11  O    3.103008   3.604957   2.841136   4.393107   3.992688
    12  H    2.741342   3.840425   2.818328   4.534824   4.155726
    13  O    3.726369   2.607101   2.893190   3.459576   3.117333
    14  Cu   4.416794   2.071195   3.399564   2.629954   2.556473
    15  Cl   6.287312   4.319185   5.403749   4.887577   4.658685
    16  C    6.712397   3.912358   4.653038   3.618413   4.612385
    17  C    6.867222   4.104374   5.421135   3.912263   4.510355
    18  C    7.839119   5.115801   6.487846   4.711249   5.395169
    19  H    7.548684   4.894900   6.215821   4.313017   5.145103
    20  H    8.162732   5.575151   7.168977   5.270946   5.680947
    21  H    8.757397   5.977008   7.148932   5.538479   6.354359
    22  N    5.646305   3.048838   4.752902   3.057768   3.237349
    23  H    7.454348   4.779349   6.058568   4.758351   5.173636
    24  H    5.378305   2.846122   4.644115   2.625797   2.898366
    25  H    6.027032   3.695261   5.540239   3.848288   3.663818
    26  O    7.886561   5.104911   5.586174   4.685180   5.837101
    27  H    7.970814   5.293570   5.402818   4.862174   6.129756
    28  O    5.812870   3.130334   3.553066   2.958495   3.984125
                   11         12         13         14         15
    11  O    0.000000
    12  H    0.958090   0.000000
    13  O    2.166690   2.986049   0.000000
    14  Cu   4.018179   4.667934   2.003114   0.000000
    15  Cl   5.195498   6.058393   3.082861   2.272170   0.000000
    16  C    6.298220   6.852623   4.504930   2.943848   3.749037
    17  C    6.833996   7.420097   4.853881   2.936971   3.457767
    18  C    8.181328   8.690427   6.277813   4.320590   4.881682
    19  H    8.195960   8.596507   6.465030   4.557073   5.553430
    20  H    8.670393   9.198570   6.710600   4.710799   5.053345
    21  H    8.879427   9.415507   6.962790   5.076620   5.397497
    22  N    5.965968   6.510707   4.034981   2.037653   3.101600
    23  H    7.103533   7.791467   5.004566   3.204891   2.944840
    24  H    6.179996   6.593724   4.467268   2.584072   4.047176
    25  H    6.427269   7.010857   4.447478   2.543100   3.047031
    26  O    7.369612   7.902059   5.670661   4.235570   4.785647
    27  H    7.231501   7.730721   5.717546   4.563300   5.190039
    28  O    5.166152   5.705387   3.519479   2.327426   3.535498
                   16         17         18         19         20
    16  C    0.000000
    17  C    1.513257   0.000000
    18  C    2.548495   1.520792   0.000000
    19  H    2.841686   2.165207   1.086185   0.000000
    20  H    3.468037   2.139277   1.085065   1.762305   0.000000
    21  H    2.799415   2.155963   1.083229   1.763167   1.759113
    22  N    2.414384   1.471706   2.494018   2.779377   2.727767
    23  H    2.075572   1.087695   2.145287   3.056045   2.468339
    24  H    2.838012   2.043349   2.561033   2.445021   2.793726
    25  H    3.263136   2.037710   2.819053   3.263201   2.658427
    26  O    1.311533   2.368136   2.809670   3.088714   3.831427
    27  H    1.874429   3.210188   3.743093   3.903895   4.780561
    28  O    1.211842   2.399574   3.611249   3.750988   4.460693
                   21         22         23         24         25
    21  H    0.000000
    22  N    3.426281   0.000000
    23  H    2.477482   2.069124   0.000000
    24  H    3.593464   1.011077   2.892528   0.000000
    25  H    3.758118   1.010113   2.249076   1.613066   0.000000
    26  O    2.554408   3.589458   2.739611   3.922548   4.360278
    27  H    3.478610   4.280333   3.556468   4.588160   5.117890
    28  O    3.990389   2.677812   2.898952   3.066187   3.595240
                   26         27         28
    26  O    0.000000
    27  H    0.962741   0.000000
    28  O    2.220004   2.307783   0.000000
 Stoichiometry    C6H14ClCuN2O4(1+,2)
 Framework group  C1[X(C6H14ClCuN2O4)]
 Deg. of freedom    78
 Full point group                 C1      NOp   1
 RotChk:  IX=0 Diff= 1.45D-01
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        2.757374    0.237774    0.466618
      2          6           0        2.499923   -1.206459    0.082358
      3          6           0        3.660027   -1.886372   -0.638104
      4          1           0        3.350808   -2.882333   -0.935593
      5          1           0        4.526775   -2.012814    0.005860
      6          1           0        3.957920   -1.333460   -1.524355
      7          7           0        1.255744   -1.208530   -0.704707
      8          1           0        2.310152   -1.723644    1.021376
      9          1           0        0.750836   -2.066453   -0.538620
     10          1           0        1.483458   -1.203475   -1.691144
     11          8           0        3.926278    0.609628    0.894749
     12          1           0        4.590114   -0.078097    0.829228
     13          8           0        1.865334    1.068711    0.408643
     14         29           0        0.105761    0.475629   -0.342770
     15         17           0       -0.780146    2.557127   -0.129954
     16          6           0       -2.231177   -0.710455    0.998188
     17          6           0       -2.729923   -0.288645   -0.366831
     18          6           0       -3.855402   -1.151872   -0.915414
     19          1           0       -3.529052   -2.177669   -1.060448
     20          1           0       -4.176775   -0.753950   -1.872359
     21          1           0       -4.702935   -1.148600   -0.240830
     22          7           0       -1.570984   -0.216402   -1.271021
     23          1           0       -3.087000    0.729297   -0.227651
     24          1           0       -1.413817   -1.124017   -1.687925
     25          1           0       -1.790076    0.405364   -2.036352
     26          8           0       -3.184097   -1.096774    1.812325
     27          1           0       -2.815614   -1.304709    2.677110
     28          8           0       -1.064721   -0.653957    1.321838
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.8131643      0.3240212      0.2810321
 Leave Link  202 at Fri Jul  2 17:18:00 2021, MaxMem=  4294967296 cpu:         0.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l301.exe)
 Standard basis: 6-31++G(d,p) (6D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   387 symmetry adapted cartesian basis functions of A   symmetry.
 There are   384 symmetry adapted basis functions of A   symmetry.
   384 basis functions,   669 primitive gaussians,   387 cartesian basis functions
    71 alpha electrons       70 beta electrons
       nuclear repulsion energy      1564.1521122790 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   28 NActive=   28 NUniq=   28 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   28.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      28
 GePol: Total number of spheres                      =      28
 GePol: Number of exposed spheres                    =      28 (100.00%)
 GePol: Number of points                             =    2167
 GePol: Average weight of points                     =       0.14
 GePol: Minimum weight of points                     =   0.21D-09
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     149
 GePol: Fraction of low-weight points (<1% of avg)   =       6.88%
 GePol: Cavity surface area                          =    293.414 Ang**2
 GePol: Cavity volume                                =    304.090 Ang**3
 Leave Link  301 at Fri Jul  2 17:18:01 2021, MaxMem=  4294967296 cpu:         0.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   384 RedAO= T EigKep=  1.87D-06  NBF=   384
 NBsUse=   383 1.00D-06 EigRej=  5.90D-07 NBFU=   383
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   382   383   383   383   383 MxSgAt=    28 MxSgA2=    28.
 Leave Link  302 at Fri Jul  2 17:18:01 2021, MaxMem=  4294967296 cpu:         6.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Fri Jul  2 17:18:01 2021, MaxMem=  4294967296 cpu:         3.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l401.exe)
 Initial guess from the checkpoint file:  "/gpfs/scratch/acf6/Gau-24394.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999520    0.029740    0.002553    0.008256 Ang=   3.55 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7531 S= 0.5015
 Generating alternative initial guess.
 ExpMin= 1.22D-02 ExpMax= 7.68D+04 ExpMxC= 1.15D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Harris En= -2748.05882081865    
 Leave Link  401 at Fri Jul  2 17:18:04 2021, MaxMem=  4294967296 cpu:        37.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=      476945 IEndB=      476945 NGot=  4294967296 MDV=  4294657148
 LenX=  4294657148 LenY=  4294506938
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 880000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    14087667.
 Iteration    1 A*A^-1 deviation from unit magnitude is 4.88D-15 for   2151.
 Iteration    1 A*A^-1 deviation from orthogonality  is 3.40D-15 for   1559    619.
 Iteration    1 A^-1*A deviation from unit magnitude is 4.88D-15 for   2151.
 Iteration    1 A^-1*A deviation from orthogonality  is 2.66D-11 for   1925   1782.
 E= -2747.49637890232    
 DIIS: error= 1.22D-02 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2747.49637890232     IErMin= 1 ErrMin= 1.22D-02
 ErrMax= 1.22D-02  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.11D-01 BMatP= 5.11D-01
 IDIUse=3 WtCom= 8.78D-01 WtEn= 1.22D-01
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Recover alternate guess density for next cycle.
 RMSDP=6.02D-02 MaxDP=7.19D+00              OVMax= 0.00D+00

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  5.99D-02    CP:  9.46D-01
 E= -2744.98612951688     Delta-E=        2.510249385445 Rises=F Damp=F
 Switch densities from cycles 1 and 2 for lowest energy.
 DIIS: error= 7.88D-02 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 1 EnMin= -2747.49637890232     IErMin= 1 ErrMin= 1.22D-02
 ErrMax= 7.88D-02  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.03D+01 BMatP= 5.11D-01
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.977D+00 0.235D-01
 Coeff:      0.977D+00 0.235D-01
 Gap=     0.040 Goal=   None    Shift=    0.000
 Gap=     0.443 Goal=   None    Shift=    0.000
 RMSDP=1.14D-01 MaxDP=1.66D+01 DE= 2.51D+00 OVMax= 4.90D-01

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  1.33D-02    CP:  1.05D+00 -6.79D-02
 E= -2747.58148673099     Delta-E=       -2.595357214109 Rises=F Damp=F
 DIIS: error= 4.52D-03 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2747.58148673099     IErMin= 3 ErrMin= 4.52D-03
 ErrMax= 4.52D-03  0.00D+00 EMaxC= 1.00D+00 BMatC= 5.61D-02 BMatP= 5.11D-01
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.200D-01 0.420D-01 0.978D+00
 Coeff:     -0.200D-01 0.420D-01 0.978D+00
 Gap=     0.332 Goal=   None    Shift=    0.000
 Gap=     0.298 Goal=   None    Shift=    0.000
 RMSDP=6.87D-03 MaxDP=1.07D+00 DE=-2.60D+00 OVMax= 2.24D-02

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  2.22D-03    CP:  9.97D-01 -2.88D-02  9.29D-01
 E= -2747.58952777886     Delta-E=       -0.008041047876 Rises=F Damp=F
 DIIS: error= 7.41D-04 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2747.58952777886     IErMin= 4 ErrMin= 7.41D-04
 ErrMax= 7.41D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 3.30D-03 BMatP= 5.61D-02
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.180D-01 0.938D-02 0.185D+00 0.824D+00
 Coeff:     -0.180D-01 0.938D-02 0.185D+00 0.824D+00
 Gap=     0.330 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=2.22D-03 MaxDP=3.69D-01 DE=-8.04D-03 OVMax= 1.01D-02

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  7.44D-04    CP:  9.80D-01 -1.81D-02  8.94D-01  1.20D+00
 E= -2747.59014662198     Delta-E=       -0.000618843116 Rises=F Damp=F
 DIIS: error= 5.76D-04 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2747.59014662198     IErMin= 5 ErrMin= 5.76D-04
 ErrMax= 5.76D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.59D-03 BMatP= 3.30D-03
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.485D-02-0.419D-03-0.825D-02 0.406D+00 0.607D+00
 Coeff:     -0.485D-02-0.419D-03-0.825D-02 0.406D+00 0.607D+00
 Gap=     0.332 Goal=   None    Shift=    0.000
 Gap=     0.305 Goal=   None    Shift=    0.000
 RMSDP=1.87D-04 MaxDP=3.12D-02 DE=-6.19D-04 OVMax= 4.78D-03

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  1.50D-04    CP:  9.79D-01 -1.85D-02  8.92D-01  1.19D+00  9.71D-01
 E= -2747.59045623731     Delta-E=       -0.000309615330 Rises=F Damp=F
 DIIS: error= 1.07D-04 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2747.59045623731     IErMin= 6 ErrMin= 1.07D-04
 ErrMax= 1.07D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.09D-04 BMatP= 1.59D-03
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.209D-02-0.757D-03 0.603D-02 0.703D-01 0.171D+00 0.755D+00
 Coeff:     -0.209D-02-0.757D-03 0.603D-02 0.703D-01 0.171D+00 0.755D+00
 Gap=     0.332 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=8.00D-04 MaxDP=1.35D-01 DE=-3.10D-04 OVMax= 1.58D-03

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  1.21D-04    CP:  9.86D-01 -2.18D-02  9.04D-01  1.12D+00  8.83D-01
                    CP:  1.04D+00
 E= -2747.59048621943     Delta-E=       -0.000029982117 Rises=F Damp=F
 DIIS: error= 6.41D-05 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2747.59048621943     IErMin= 7 ErrMin= 6.41D-05
 ErrMax= 6.41D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.55D-05 BMatP= 1.09D-04
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.499D-03-0.343D-03 0.865D-02-0.499D-01-0.632D-01 0.271D+00
 Coeff-Com:  0.834D+00
 Coeff:     -0.499D-03-0.343D-03 0.865D-02-0.499D-01-0.632D-01 0.271D+00
 Coeff:      0.834D+00
 Gap=     0.332 Goal=   None    Shift=    0.000
 Gap=     0.305 Goal=   None    Shift=    0.000
 RMSDP=2.91D-04 MaxDP=5.53D-02 DE=-3.00D-05 OVMax= 1.62D-03

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  4.64D-05    CP:  9.88D-01 -2.31D-02  9.11D-01  1.10D+00  8.68D-01
                    CP:  1.21D+00  1.39D+00
 E= -2747.59049793953     Delta-E=       -0.000011720109 Rises=F Damp=F
 DIIS: error= 5.86D-05 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2747.59049793953     IErMin= 8 ErrMin= 5.86D-05
 ErrMax= 5.86D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 5.49D-06 BMatP= 2.55D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.953D-04-0.221D-04 0.256D-02-0.266D-01-0.501D-01-0.304D-01
 Coeff-Com:  0.310D+00 0.794D+00
 Coeff:      0.953D-04-0.221D-04 0.256D-02-0.266D-01-0.501D-01-0.304D-01
 Coeff:      0.310D+00 0.794D+00
 Gap=     0.332 Goal=   None    Shift=    0.000
 Gap=     0.305 Goal=   None    Shift=    0.000
 RMSDP=9.25D-05 MaxDP=1.97D-02 DE=-1.17D-05 OVMax= 1.36D-03

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  1.96D-05    CP:  9.89D-01 -2.35D-02  9.13D-01  1.09D+00  8.69D-01
                    CP:  1.29D+00  1.55D+00  1.39D+00
 E= -2747.59050248610     Delta-E=       -0.000004546569 Rises=F Damp=F
 DIIS: error= 5.04D-05 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2747.59050248610     IErMin= 9 ErrMin= 5.04D-05
 ErrMax= 5.04D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.01D-06 BMatP= 5.49D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.122D-03 0.464D-04-0.141D-02 0.557D-02 0.285D-02-0.669D-01
 Coeff-Com: -0.105D+00 0.190D+00 0.975D+00
 Coeff:      0.122D-03 0.464D-04-0.141D-02 0.557D-02 0.285D-02-0.669D-01
 Coeff:     -0.105D+00 0.190D+00 0.975D+00
 Gap=     0.332 Goal=   None    Shift=    0.000
 Gap=     0.305 Goal=   None    Shift=    0.000
 RMSDP=3.94D-05 MaxDP=9.49D-03 DE=-4.55D-06 OVMax= 1.46D-03

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  9.91D-06    CP:  9.89D-01 -2.36D-02  9.14D-01  1.08D+00  8.74D-01
                    CP:  1.35D+00  1.66D+00  1.67D+00  1.43D+00
 E= -2747.59050581345     Delta-E=       -0.000003327347 Rises=F Damp=F
 DIIS: error= 4.39D-05 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2747.59050581345     IErMin=10 ErrMin= 4.39D-05
 ErrMax= 4.39D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.25D-06 BMatP= 2.01D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.806D-04-0.796D-05 0.110D-02 0.470D-02 0.134D-01 0.362D-01
 Coeff-Com: -0.907D-01-0.463D+00-0.388D+00 0.189D+01
 Coeff:     -0.806D-04-0.796D-05 0.110D-02 0.470D-02 0.134D-01 0.362D-01
 Coeff:     -0.907D-01-0.463D+00-0.388D+00 0.189D+01
 Gap=     0.332 Goal=   None    Shift=    0.000
 Gap=     0.305 Goal=   None    Shift=    0.000
 RMSDP=1.03D-04 MaxDP=2.16D-02 DE=-3.33D-06 OVMax= 2.64D-03

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  9.82D-06    CP:  9.90D-01 -2.39D-02  9.17D-01  1.07D+00  8.73D-01
                    CP:  1.40D+00  1.81D+00  2.00D+00  2.01D+00  2.22D+00
 E= -2747.59051028858     Delta-E=       -0.000004475125 Rises=F Damp=F
 DIIS: error= 3.13D-05 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2747.59051028858     IErMin=11 ErrMin= 3.13D-05
 ErrMax= 3.13D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 6.88D-07 BMatP= 1.25D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.901D-04-0.303D-04 0.245D-03-0.151D-02 0.339D-02 0.598D-01
 Coeff-Com:  0.612D-01-0.211D+00-0.834D+00 0.459D+00 0.146D+01
 Coeff:     -0.901D-04-0.303D-04 0.245D-03-0.151D-02 0.339D-02 0.598D-01
 Coeff:      0.612D-01-0.211D+00-0.834D+00 0.459D+00 0.146D+01
 Gap=     0.332 Goal=   None    Shift=    0.000
 Gap=     0.305 Goal=   None    Shift=    0.000
 RMSDP=5.20D-05 MaxDP=9.55D-03 DE=-4.48D-06 OVMax= 2.76D-03

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  8.95D-06    CP:  9.90D-01 -2.40D-02  9.19D-01  1.07D+00  8.72D-01
                    CP:  1.41D+00  1.87D+00  2.15D+00  2.22D+00  3.00D+00
                    CP:  2.86D+00
 E= -2747.59051323101     Delta-E=       -0.000002942432 Rises=F Damp=F
 DIIS: error= 1.67D-05 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2747.59051323101     IErMin=12 ErrMin= 1.67D-05
 ErrMax= 1.67D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 3.13D-07 BMatP= 6.88D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.328D-04 0.992D-07-0.156D-02-0.222D-02-0.419D-02 0.841D-02
 Coeff-Com:  0.883D-01 0.206D+00-0.189D+00-0.950D+00 0.650D+00 0.119D+01
 Coeff:      0.328D-04 0.992D-07-0.156D-02-0.222D-02-0.419D-02 0.841D-02
 Coeff:      0.883D-01 0.206D+00-0.189D+00-0.950D+00 0.650D+00 0.119D+01
 Gap=     0.332 Goal=   None    Shift=    0.000
 Gap=     0.305 Goal=   None    Shift=    0.000
 RMSDP=3.83D-05 MaxDP=7.44D-03 DE=-2.94D-06 OVMax= 2.17D-03

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  2.11D-05    CP:  9.90D-01 -2.41D-02  9.20D-01  1.08D+00  8.66D-01
                    CP:  1.37D+00  1.87D+00  2.05D+00  2.06D+00  3.00D+00
                    CP:  3.00D+00  2.35D+00
 E= -2747.59051429882     Delta-E=       -0.000001067808 Rises=F Damp=F
 DIIS: error= 4.68D-06 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2747.59051429882     IErMin=13 ErrMin= 4.68D-06
 ErrMax= 4.68D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 4.93D-08 BMatP= 3.13D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.385D-04 0.617D-05-0.801D-03-0.241D-03-0.113D-02-0.731D-02
 Coeff-Com:  0.157D-01 0.946D-01 0.843D-01-0.331D+00-0.113D+00 0.333D+00
 Coeff-Com:  0.925D+00
 Coeff:      0.385D-04 0.617D-05-0.801D-03-0.241D-03-0.113D-02-0.731D-02
 Coeff:      0.157D-01 0.946D-01 0.843D-01-0.331D+00-0.113D+00 0.333D+00
 Coeff:      0.925D+00
 Gap=     0.332 Goal=   None    Shift=    0.000
 Gap=     0.305 Goal=   None    Shift=    0.000
 RMSDP=1.82D-05 MaxDP=3.92D-03 DE=-1.07D-06 OVMax= 5.42D-04

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  3.56D-06    CP:  9.91D-01 -2.41D-02  9.20D-01  1.08D+00  8.61D-01
                    CP:  1.34D+00  1.85D+00  1.95D+00  1.85D+00  3.00D+00
                    CP:  3.00D+00  2.95D+00  1.43D+00
 E= -2747.59051438619     Delta-E=       -0.000000087377 Rises=F Damp=F
 DIIS: error= 1.93D-06 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -2747.59051438619     IErMin=14 ErrMin= 1.93D-06
 ErrMax= 1.93D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.28D-08 BMatP= 4.93D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.127D-04 0.321D-05-0.245D-04 0.107D-03 0.316D-03-0.277D-02
 Coeff-Com: -0.893D-02-0.104D-01 0.456D-01 0.792D-01-0.154D+00-0.105D+00
 Coeff-Com:  0.343D+00 0.813D+00
 Coeff:      0.127D-04 0.321D-05-0.245D-04 0.107D-03 0.316D-03-0.277D-02
 Coeff:     -0.893D-02-0.104D-01 0.456D-01 0.792D-01-0.154D+00-0.105D+00
 Coeff:      0.343D+00 0.813D+00
 Gap=     0.332 Goal=   None    Shift=    0.000
 Gap=     0.305 Goal=   None    Shift=    0.000
 RMSDP=6.49D-06 MaxDP=1.08D-03 DE=-8.74D-08 OVMax= 1.04D-04

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  2.12D-06    CP:  9.91D-01 -2.41D-02  9.20D-01  1.08D+00  8.59D-01
                    CP:  1.33D+00  1.84D+00  1.91D+00  1.76D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  1.59D+00  1.56D+00
 E= -2747.59051439830     Delta-E=       -0.000000012108 Rises=F Damp=F
 DIIS: error= 1.63D-06 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -2747.59051439830     IErMin=15 ErrMin= 1.63D-06
 ErrMax= 1.63D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 4.94D-09 BMatP= 1.28D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.434D-05-0.691D-06 0.229D-03 0.100D-03 0.514D-03 0.140D-02
 Coeff-Com: -0.877D-02-0.360D-01-0.117D-01 0.149D+00-0.315D-01-0.157D+00
 Coeff-Com: -0.156D+00 0.378D+00 0.872D+00
 Coeff:     -0.434D-05-0.691D-06 0.229D-03 0.100D-03 0.514D-03 0.140D-02
 Coeff:     -0.877D-02-0.360D-01-0.117D-01 0.149D+00-0.315D-01-0.157D+00
 Coeff:     -0.156D+00 0.378D+00 0.872D+00
 Gap=     0.332 Goal=   None    Shift=    0.000
 Gap=     0.305 Goal=   None    Shift=    0.000
 RMSDP=4.09D-06 MaxDP=6.52D-04 DE=-1.21D-08 OVMax= 5.97D-05

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  6.45D-07    CP:  9.91D-01 -2.41D-02  9.20D-01  1.08D+00  8.58D-01
                    CP:  1.32D+00  1.84D+00  1.88D+00  1.71D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  1.69D+00  1.93D+00  1.70D+00
 E= -2747.59051440450     Delta-E=       -0.000000006201 Rises=F Damp=F
 DIIS: error= 1.44D-06 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -2747.59051440450     IErMin=16 ErrMin= 1.44D-06
 ErrMax= 1.44D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.89D-09 BMatP= 4.94D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.393D-05-0.580D-06 0.521D-04-0.401D-04-0.991D-04 0.688D-03
 Coeff-Com:  0.908D-03-0.160D-02-0.112D-01 0.699D-03 0.260D-01 0.858D-02
 Coeff-Com: -0.854D-01-0.136D+00 0.785D-01 0.112D+01
 Coeff:     -0.393D-05-0.580D-06 0.521D-04-0.401D-04-0.991D-04 0.688D-03
 Coeff:      0.908D-03-0.160D-02-0.112D-01 0.699D-03 0.260D-01 0.858D-02
 Coeff:     -0.854D-01-0.136D+00 0.785D-01 0.112D+01
 Gap=     0.332 Goal=   None    Shift=    0.000
 Gap=     0.305 Goal=   None    Shift=    0.000
 RMSDP=3.10D-06 MaxDP=5.66D-04 DE=-6.20D-09 OVMax= 4.05D-05

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  4.37D-07    CP:  9.91D-01 -2.41D-02  9.20D-01  1.08D+00  8.58D-01
                    CP:  1.32D+00  1.84D+00  1.87D+00  1.69D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  1.73D+00  2.04D+00  1.94D+00
                    CP:  1.58D+00
 E= -2747.59051440854     Delta-E=       -0.000000004039 Rises=F Damp=F
 DIIS: error= 1.21D-06 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -2747.59051440854     IErMin=17 ErrMin= 1.21D-06
 ErrMax= 1.21D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.26D-09 BMatP= 1.89D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.228D-05 0.320D-06-0.167D-03-0.158D-04-0.308D-03-0.102D-02
 Coeff-Com:  0.589D-02 0.252D-01 0.942D-02-0.103D+00 0.183D-01 0.111D+00
 Coeff-Com:  0.106D+00-0.271D+00-0.615D+00-0.856D-02 0.172D+01
 Coeff:      0.228D-05 0.320D-06-0.167D-03-0.158D-04-0.308D-03-0.102D-02
 Coeff:      0.589D-02 0.252D-01 0.942D-02-0.103D+00 0.183D-01 0.111D+00
 Coeff:      0.106D+00-0.271D+00-0.615D+00-0.856D-02 0.172D+01
 Gap=     0.332 Goal=   None    Shift=    0.000
 Gap=     0.305 Goal=   None    Shift=    0.000
 RMSDP=3.64D-06 MaxDP=5.69D-04 DE=-4.04D-09 OVMax= 6.59D-05

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  2.94D-07    CP:  9.91D-01 -2.41D-02  9.20D-01  1.08D+00  8.58D-01
                    CP:  1.32D+00  1.84D+00  1.86D+00  1.68D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  1.76D+00  2.13D+00  2.18D+00
                    CP:  2.51D+00  2.70D+00
 E= -2747.59051441395     Delta-E=       -0.000000005405 Rises=F Damp=F
 DIIS: error= 8.45D-07 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=18 EnMin= -2747.59051441395     IErMin=18 ErrMin= 8.45D-07
 ErrMax= 8.45D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 6.28D-10 BMatP= 1.26D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.342D-05 0.418D-06-0.564D-04 0.550D-04 0.948D-04-0.618D-03
 Coeff-Com: -0.555D-03 0.189D-02 0.962D-02-0.399D-02-0.197D-01-0.215D-02
 Coeff-Com:  0.631D-01 0.937D-01-0.669D-01-0.864D+00 0.714D-01 0.172D+01
 Coeff:      0.342D-05 0.418D-06-0.564D-04 0.550D-04 0.948D-04-0.618D-03
 Coeff:     -0.555D-03 0.189D-02 0.962D-02-0.399D-02-0.197D-01-0.215D-02
 Coeff:      0.631D-01 0.937D-01-0.669D-01-0.864D+00 0.714D-01 0.172D+01
 Gap=     0.332 Goal=   None    Shift=    0.000
 Gap=     0.305 Goal=   None    Shift=    0.000
 RMSDP=3.58D-06 MaxDP=4.94D-04 DE=-5.41D-09 OVMax= 7.43D-05

 Cycle  19  Pass 1  IDiag  1:
 RMSU=  8.39D-07    CP:  9.91D-01 -2.41D-02  9.20D-01  1.08D+00  8.57D-01
                    CP:  1.32D+00  1.84D+00  1.86D+00  1.68D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  1.79D+00  2.19D+00  2.38D+00
                    CP:  3.00D+00  3.00D+00  2.27D+00
 E= -2747.59051441756     Delta-E=       -0.000000003618 Rises=F Damp=F
 DIIS: error= 4.37D-07 at cycle  19 NSaved=  19.
 NSaved=19 IEnMin=19 EnMin= -2747.59051441756     IErMin=19 ErrMin= 4.37D-07
 ErrMax= 4.37D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.19D-10 BMatP= 6.28D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.144D-07 0.170D-06 0.709D-04-0.165D-04 0.926D-04 0.271D-03
 Coeff-Com: -0.255D-02-0.103D-01-0.249D-02 0.425D-01-0.118D-01-0.457D-01
 Coeff-Com: -0.286D-01 0.139D+00 0.255D+00-0.195D+00-0.740D+00 0.369D+00
 Coeff-Com:  0.123D+01
 Coeff:     -0.144D-07 0.170D-06 0.709D-04-0.165D-04 0.926D-04 0.271D-03
 Coeff:     -0.255D-02-0.103D-01-0.249D-02 0.425D-01-0.118D-01-0.457D-01
 Coeff:     -0.286D-01 0.139D+00 0.255D+00-0.195D+00-0.740D+00 0.369D+00
 Coeff:      0.123D+01
 Gap=     0.332 Goal=   None    Shift=    0.000
 Gap=     0.305 Goal=   None    Shift=    0.000
 RMSDP=3.16D-06 MaxDP=4.77D-04 DE=-3.62D-09 OVMax= 4.08D-05

 Cycle  20  Pass 1  IDiag  1:
 RMSU=  1.62D-07    CP:  9.91D-01 -2.41D-02  9.20D-01  1.08D+00  8.57D-01
                    CP:  1.32D+00  1.85D+00  1.86D+00  1.68D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  1.81D+00  2.20D+00  2.47D+00
                    CP:  3.00D+00  3.00D+00  2.91D+00  1.77D+00
 E= -2747.59051441852     Delta-E=       -0.000000000957 Rises=F Damp=F
 DIIS: error= 1.87D-07 at cycle  20 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.59051441852     IErMin=20 ErrMin= 1.87D-07
 ErrMax= 1.87D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 7.37D-11 BMatP= 2.19D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.111D-05-0.228D-06 0.433D-04-0.212D-04 0.121D-04 0.362D-03
 Coeff-Com: -0.735D-03-0.456D-02-0.492D-02 0.180D-01 0.264D-02-0.162D-01
 Coeff-Com: -0.344D-01 0.151D-01 0.114D+00 0.249D+00-0.287D+00-0.498D+00
 Coeff-Com:  0.451D+00 0.996D+00
 Coeff:     -0.111D-05-0.228D-06 0.433D-04-0.212D-04 0.121D-04 0.362D-03
 Coeff:     -0.735D-03-0.456D-02-0.492D-02 0.180D-01 0.264D-02-0.162D-01
 Coeff:     -0.344D-01 0.151D-01 0.114D+00 0.249D+00-0.287D+00-0.498D+00
 Coeff:      0.451D+00 0.996D+00
 Gap=     0.332 Goal=   None    Shift=    0.000
 Gap=     0.305 Goal=   None    Shift=    0.000
 RMSDP=1.01D-06 MaxDP=1.64D-04 DE=-9.57D-10 OVMax= 1.71D-05

 Cycle  21  Pass 1  IDiag  1:
 Restarting incremental Fock formation.
 E= -2747.59051441880     Delta-E=       -0.000000000283 Rises=F Damp=F
 DIIS: error= 9.17D-08 at cycle  21 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.59051441880     IErMin=20 ErrMin= 9.17D-08
 ErrMax= 9.17D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.76D-11 BMatP= 7.37D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.153D-06-0.192D-04 0.259D-05-0.311D-04-0.248D-04 0.844D-03
 Coeff-Com:  0.295D-02-0.179D-03-0.120D-01 0.436D-02 0.139D-01 0.566D-02
 Coeff-Com: -0.473D-01-0.765D-01 0.107D+00 0.216D+00-0.200D+00-0.345D+00
 Coeff-Com:  0.125D+00 0.121D+01
 Coeff:     -0.153D-06-0.192D-04 0.259D-05-0.311D-04-0.248D-04 0.844D-03
 Coeff:      0.295D-02-0.179D-03-0.120D-01 0.436D-02 0.139D-01 0.566D-02
 Coeff:     -0.473D-01-0.765D-01 0.107D+00 0.216D+00-0.200D+00-0.345D+00
 Coeff:      0.125D+00 0.121D+01
 Gap=     0.332 Goal=   None    Shift=    0.000
 Gap=     0.305 Goal=   None    Shift=    0.000
 RMSDP=2.81D-07 MaxDP=4.68D-05 DE=-2.83D-10 OVMax= 6.74D-06

 Cycle  22  Pass 1  IDiag  1:
 RMSU=  2.51D-07    CP:  1.00D+00
 E= -2747.59051441879     Delta-E=        0.000000000015 Rises=F Damp=F
 DIIS: error= 4.61D-08 at cycle  22 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2747.59051441880     IErMin=20 ErrMin= 4.61D-08
 ErrMax= 4.61D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 4.26D-12 BMatP= 1.76D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.132D-04 0.912D-05 0.388D-05-0.511D-04 0.288D-03 0.125D-02
 Coeff-Com:  0.874D-03-0.525D-02 0.343D-03 0.519D-02 0.711D-02-0.119D-01
 Coeff-Com: -0.352D-01-0.319D-01 0.100D+00 0.703D-01-0.171D+00-0.196D+00
 Coeff-Com:  0.243D+00 0.102D+01
 Coeff:     -0.132D-04 0.912D-05 0.388D-05-0.511D-04 0.288D-03 0.125D-02
 Coeff:      0.874D-03-0.525D-02 0.343D-03 0.519D-02 0.711D-02-0.119D-01
 Coeff:     -0.352D-01-0.319D-01 0.100D+00 0.703D-01-0.171D+00-0.196D+00
 Coeff:      0.243D+00 0.102D+01
 Gap=     0.332 Goal=   None    Shift=    0.000
 Gap=     0.305 Goal=   None    Shift=    0.000
 RMSDP=1.58D-07 MaxDP=3.07D-05 DE= 1.55D-11 OVMax= 2.34D-06

 Cycle  23  Pass 1  IDiag  1:
 RMSU=  4.57D-08    CP:  1.00D+00  1.41D+00
 E= -2747.59051441868     Delta-E=        0.000000000104 Rises=F Damp=F
 DIIS: error= 3.14D-08 at cycle  23 NSaved=  20.
 NSaved=20 IEnMin=18 EnMin= -2747.59051441880     IErMin=20 ErrMin= 3.14D-08
 ErrMax= 3.14D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.22D-12 BMatP= 4.26D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.697D-06 0.487D-05-0.927D-05-0.739D-04-0.206D-03 0.222D-03
 Coeff-Com:  0.722D-03-0.627D-03-0.108D-02 0.922D-03 0.632D-02 0.573D-02
 Coeff-Com: -0.297D-01-0.199D-01 0.581D-01 0.351D-01-0.688D-01-0.214D+00
 Coeff-Com:  0.172D+00 0.105D+01
 Coeff:      0.697D-06 0.487D-05-0.927D-05-0.739D-04-0.206D-03 0.222D-03
 Coeff:      0.722D-03-0.627D-03-0.108D-02 0.922D-03 0.632D-02 0.573D-02
 Coeff:     -0.297D-01-0.199D-01 0.581D-01 0.351D-01-0.688D-01-0.214D+00
 Coeff:      0.172D+00 0.105D+01
 Gap=     0.332 Goal=   None    Shift=    0.000
 Gap=     0.305 Goal=   None    Shift=    0.000
 RMSDP=3.05D-08 MaxDP=3.98D-06 DE= 1.04D-10 OVMax= 1.33D-06

 Cycle  24  Pass 1  IDiag  1:
 RMSU=  1.32D-08    CP:  1.00D+00  1.50D+00  1.24D+00
 E= -2747.59051441875     Delta-E=       -0.000000000062 Rises=F Damp=F
 DIIS: error= 2.48D-08 at cycle  24 NSaved=  20.
 NSaved=20 IEnMin=17 EnMin= -2747.59051441880     IErMin=20 ErrMin= 2.48D-08
 ErrMax= 2.48D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 5.76D-13 BMatP= 1.22D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.102D-05-0.705D-05-0.130D-04 0.257D-04 0.233D-04-0.583D-04
 Coeff-Com: -0.244D-04 0.407D-04 0.101D-03 0.981D-03 0.127D-02-0.829D-03
 Coeff-Com: -0.861D-02-0.384D-03 0.246D-01 0.186D-01-0.702D-01-0.175D+00
 Coeff-Com:  0.209D+00 0.100D+01
 Coeff:     -0.102D-05-0.705D-05-0.130D-04 0.257D-04 0.233D-04-0.583D-04
 Coeff:     -0.244D-04 0.407D-04 0.101D-03 0.981D-03 0.127D-02-0.829D-03
 Coeff:     -0.861D-02-0.384D-03 0.246D-01 0.186D-01-0.702D-01-0.175D+00
 Coeff:      0.209D+00 0.100D+01
 Gap=     0.332 Goal=   None    Shift=    0.000
 Gap=     0.305 Goal=   None    Shift=    0.000
 RMSDP=2.90D-08 MaxDP=4.46D-06 DE=-6.18D-11 OVMax= 8.41D-07

 Cycle  25  Pass 1  IDiag  1:
 RMSU=  9.07D-09    CP:  1.00D+00  1.49D+00  1.18D+00  1.69D+00
 E= -2747.59051441896     Delta-E=       -0.000000000211 Rises=F Damp=F
 DIIS: error= 2.11D-08 at cycle  25 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.59051441896     IErMin=20 ErrMin= 2.11D-08
 ErrMax= 2.11D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 3.59D-13 BMatP= 5.76D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.165D-05 0.105D-04 0.594D-04-0.547D-04-0.222D-03 0.187D-03
 Coeff-Com:  0.348D-03-0.221D-03-0.203D-02-0.184D-02 0.100D-01 0.767D-02
 Coeff-Com: -0.220D-01-0.147D-01 0.308D-01 0.878D-01-0.867D-01-0.459D+00
 Coeff-Com:  0.788D-01 0.137D+01
 Coeff:      0.165D-05 0.105D-04 0.594D-04-0.547D-04-0.222D-03 0.187D-03
 Coeff:      0.348D-03-0.221D-03-0.203D-02-0.184D-02 0.100D-01 0.767D-02
 Coeff:     -0.220D-01-0.147D-01 0.308D-01 0.878D-01-0.867D-01-0.459D+00
 Coeff:      0.788D-01 0.137D+01
 Gap=     0.332 Goal=   None    Shift=    0.000
 Gap=     0.305 Goal=   None    Shift=    0.000
 RMSDP=1.65D-08 MaxDP=1.73D-06 DE=-2.11D-10 OVMax= 1.05D-06

 Cycle  26  Pass 1  IDiag  1:
 RMSU=  8.79D-09    CP:  1.00D+00  1.44D+00  1.17D+00  2.15D+00  1.35D+00
 E= -2747.59051441875     Delta-E=        0.000000000204 Rises=F Damp=F
 DIIS: error= 1.61D-08 at cycle  26 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2747.59051441896     IErMin=20 ErrMin= 1.61D-08
 ErrMax= 1.61D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.22D-13 BMatP= 3.59D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.224D-04 0.540D-04 0.814D-05-0.170D-03 0.973D-04 0.144D-03
 Coeff-Com: -0.267D-03-0.176D-02-0.153D-02 0.520D-02 0.815D-02-0.866D-02
 Coeff-Com: -0.182D-01-0.697D-03 0.627D-01 0.753D-01-0.210D+00-0.598D+00
 Coeff-Com:  0.186D+00 0.150D+01
 Coeff:      0.224D-04 0.540D-04 0.814D-05-0.170D-03 0.973D-04 0.144D-03
 Coeff:     -0.267D-03-0.176D-02-0.153D-02 0.520D-02 0.815D-02-0.866D-02
 Coeff:     -0.182D-01-0.697D-03 0.627D-01 0.753D-01-0.210D+00-0.598D+00
 Coeff:      0.186D+00 0.150D+01
 Gap=     0.332 Goal=   None    Shift=    0.000
 Gap=     0.305 Goal=   None    Shift=    0.000
 RMSDP=1.58D-08 MaxDP=1.49D-06 DE= 2.04D-10 OVMax= 1.25D-06

 Cycle  27  Pass 1  IDiag  1:
 RMSU=  6.42D-09    CP:  1.00D+00  1.42D+00  1.26D+00  2.49D+00  2.02D+00
                    CP:  1.65D+00
 E= -2747.59051441870     Delta-E=        0.000000000053 Rises=F Damp=F
 DIIS: error= 1.08D-08 at cycle  27 NSaved=  20.
 NSaved=20 IEnMin=18 EnMin= -2747.59051441896     IErMin=20 ErrMin= 1.08D-08
 ErrMax= 1.08D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.10D-13 BMatP= 2.22D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.682D-04 0.269D-04 0.180D-03-0.178D-03-0.266D-03 0.611D-03
 Coeff-Com:  0.228D-02 0.140D-02-0.132D-01-0.638D-02 0.272D-01 0.108D-01
 Coeff-Com: -0.381D-01-0.805D-01 0.124D+00 0.436D+00-0.220D+00-0.128D+01
 Coeff-Com:  0.129D+00 0.191D+01
 Coeff:     -0.682D-04 0.269D-04 0.180D-03-0.178D-03-0.266D-03 0.611D-03
 Coeff:      0.228D-02 0.140D-02-0.132D-01-0.638D-02 0.272D-01 0.108D-01
 Coeff:     -0.381D-01-0.805D-01 0.124D+00 0.436D+00-0.220D+00-0.128D+01
 Coeff:      0.129D+00 0.191D+01
 Gap=     0.332 Goal=   None    Shift=    0.000
 Gap=     0.305 Goal=   None    Shift=    0.000
 RMSDP=3.27D-08 MaxDP=4.57D-06 DE= 5.28D-11 OVMax= 1.73D-06

 Cycle  28  Pass 1  IDiag  1:
 RMSU=  5.07D-09    CP:  1.00D+00  1.38D+00  1.28D+00  2.95D+00  3.00D+00
                    CP:  2.36D+00  2.28D+00
 E= -2747.59051441882     Delta-E=       -0.000000000115 Rises=F Damp=F
 DIIS: error= 3.13D-09 at cycle  28 NSaved=  20.
 NSaved=20 IEnMin=17 EnMin= -2747.59051441896     IErMin=20 ErrMin= 3.13D-09
 ErrMax= 3.13D-09  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.03D-14 BMatP= 1.10D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.296D-04-0.101D-04 0.498D-04 0.407D-04-0.835D-04 0.569D-04
 Coeff-Com:  0.173D-03 0.867D-03-0.217D-02-0.878D-03 0.596D-02 0.290D-02
 Coeff-Com: -0.191D-01-0.278D-01 0.830D-01 0.183D+00-0.162D+00-0.439D+00
 Coeff-Com:  0.229D+00 0.115D+01
 Coeff:     -0.296D-04-0.101D-04 0.498D-04 0.407D-04-0.835D-04 0.569D-04
 Coeff:      0.173D-03 0.867D-03-0.217D-02-0.878D-03 0.596D-02 0.290D-02
 Coeff:     -0.191D-01-0.278D-01 0.830D-01 0.183D+00-0.162D+00-0.439D+00
 Coeff:      0.229D+00 0.115D+01
 Gap=     0.332 Goal=   None    Shift=    0.000
 Gap=     0.305 Goal=   None    Shift=    0.000
 RMSDP=1.10D-08 MaxDP=2.25D-06 DE=-1.15D-10 OVMax= 5.11D-07

 Cycle  29  Pass 1  IDiag  1:
 RMSU=  3.86D-09    CP:  1.00D+00  1.39D+00  1.32D+00  3.00D+00  3.00D+00
                    CP:  2.29D+00  2.80D+00  1.50D+00
 E= -2747.59051441879     Delta-E=        0.000000000027 Rises=F Damp=F
 DIIS: error= 1.04D-09 at cycle  29 NSaved=  20.
 NSaved=20 IEnMin=16 EnMin= -2747.59051441896     IErMin=20 ErrMin= 1.04D-09
 ErrMax= 1.04D-09  0.00D+00 EMaxC= 1.00D+00 BMatC= 7.08D-15 BMatP= 2.03D-14
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Large coefficients: NSaved= 20 BigCof=    0.00 CofMax=   10.00 Det=-9.19D-15
 Inversion failed.  Reducing to 19 matrices.
 Large coefficients: NSaved= 19 BigCof=    0.00 CofMax=   10.00 Det=-9.27D-15
 Inversion failed.  Reducing to 18 matrices.
 Large coefficients: NSaved= 18 BigCof=    0.00 CofMax=   10.00 Det=-9.63D-15
 Inversion failed.  Reducing to 17 matrices.
 Coeff-Com: -0.515D-04-0.387D-04 0.552D-05 0.934D-03-0.503D-03-0.174D-02
 Coeff-Com:  0.157D-02 0.351D-02-0.911D-03-0.204D-01-0.138D-01 0.923D-01
 Coeff-Com:  0.105D+00-0.209D+00-0.198D+00 0.542D+00 0.698D+00
 Coeff:     -0.515D-04-0.387D-04 0.552D-05 0.934D-03-0.503D-03-0.174D-02
 Coeff:      0.157D-02 0.351D-02-0.911D-03-0.204D-01-0.138D-01 0.923D-01
 Coeff:      0.105D+00-0.209D+00-0.198D+00 0.542D+00 0.698D+00
 Gap=     0.332 Goal=   None    Shift=    0.000
 Gap=     0.305 Goal=   None    Shift=    0.000
 RMSDP=3.60D-09 MaxDP=8.03D-07 DE= 2.73D-11 OVMax= 1.47D-07

 Error on total polarization charges =  0.01449
 SCF Done:  E(UBHandHLYP) =  -2747.59051442     A.U. after   29 cycles
            NFock= 29  Conv=0.36D-08     -V/T= 2.0031
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7531 S= 0.5015
 <L.S>= 0.000000000000E+00
 KE= 2.739186606944D+03 PE=-9.635619744373D+03 EE= 2.584690510731D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7531,   after     0.7500
 Leave Link  502 at Fri Jul  2 17:22:23 2021, MaxMem=  4294967296 cpu:      4113.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   383
 NBasis=   384 NAE=    71 NBE=    70 NFC=     0 NFV=     0
 NROrb=    383 NOA=    71 NOB=    70 NVA=   312 NVB=   313

 **** Warning!!: The largest alpha MO coefficient is  0.13097369D+03


 **** Warning!!: The largest beta MO coefficient is  0.12752034D+03

 Leave Link  801 at Fri Jul  2 17:22:23 2021, MaxMem=  4294967296 cpu:         0.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1101.exe)
 Using compressed storage, NAtomX=    28.
 Will process     29 centers per pass.
 Leave Link 1101 at Fri Jul  2 17:22:24 2021, MaxMem=  4294967296 cpu:        12.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Fri Jul  2 17:22:24 2021, MaxMem=  4294967296 cpu:         1.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    28.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966968.
 G2DrvN: will do    29 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     250
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Fri Jul  2 17:26:51 2021, MaxMem=  4294967296 cpu:      4227.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294966246 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 880000000 NMat=  87 IRICut=     217 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=   87 NMatS0=     87 NMatT0=    0 NMatD0=   87 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are    87 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
     84 vectors produced by pass  0 Test12= 5.06D-14 1.15D-09 XBig12= 1.19D+02 2.63D+00.
 AX will form    84 AO Fock derivatives at one time.
     84 vectors produced by pass  1 Test12= 5.06D-14 1.15D-09 XBig12= 1.14D+01 4.70D-01.
     84 vectors produced by pass  2 Test12= 5.06D-14 1.15D-09 XBig12= 2.53D-01 1.30D-01.
     84 vectors produced by pass  3 Test12= 5.06D-14 1.15D-09 XBig12= 3.37D-03 4.26D-03.
     84 vectors produced by pass  4 Test12= 5.06D-14 1.15D-09 XBig12= 3.74D-05 5.41D-04.
     84 vectors produced by pass  5 Test12= 5.06D-14 1.15D-09 XBig12= 3.27D-07 4.22D-05.
     80 vectors produced by pass  6 Test12= 5.06D-14 1.15D-09 XBig12= 3.47D-09 4.02D-06.
     29 vectors produced by pass  7 Test12= 5.06D-14 1.15D-09 XBig12= 3.18D-11 3.83D-07.
      5 vectors produced by pass  8 Test12= 5.06D-14 1.15D-09 XBig12= 2.38D-13 2.17D-08.
      2 vectors produced by pass  9 Test12= 5.06D-14 1.15D-09 XBig12= 3.53D-15 3.65D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 5.33D-15
 Solved reduced A of dimension   620 with    87 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      155.74 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Fri Jul  2 17:44:40 2021, MaxMem=  4294967296 cpu:     17031.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     250
 Leave Link  701 at Fri Jul  2 17:44:49 2021, MaxMem=  4294967296 cpu:       141.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Fri Jul  2 17:44:49 2021, MaxMem=  4294967296 cpu:         0.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Fri Jul  2 17:48:21 2021, MaxMem=  4294967296 cpu:      3386.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l716.exe)
 Dipole        = 1.79544396D+00-6.05427815D+00-1.72652130D+00
 Polarizability= 1.77082531D+02-6.90365859D+00 1.54311304D+02
                 5.02998815D+00 1.72435648D+00 1.35836296D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.001341637    0.000330168    0.001517360
      2        6          -0.001535640    0.000880748    0.002362551
      3        6          -0.000320202   -0.000096698   -0.000789255
      4        1           0.000038677    0.000232188    0.000078609
      5        1           0.000594007    0.001067938   -0.000169895
      6        1           0.000477864   -0.000316598   -0.000039208
      7        7          -0.000671048   -0.000067465    0.000685346
      8        1           0.000870416    0.000992413    0.000303282
      9        1           0.000326669    0.000089883   -0.000636933
     10        1           0.000109187   -0.000667017    0.000129777
     11        8          -0.000410745    0.000493792    0.000160323
     12        1          -0.001117623   -0.002141311   -0.001633604
     13        8          -0.000948094   -0.000070204   -0.001443427
     14       29           0.000712011   -0.000783925   -0.000974919
     15       17          -0.000333114    0.000895057    0.000394261
     16        6           0.000196548   -0.000092591    0.000164969
     17        6           0.000192818   -0.000022096   -0.000086378
     18        6           0.000266097    0.000018118   -0.000001778
     19        1           0.000102276   -0.000386990   -0.000328013
     20        1           0.000054648   -0.000000186   -0.000117275
     21        1           0.000032114   -0.000088738   -0.000052666
     22        7          -0.000208562   -0.000047817    0.000385627
     23        1          -0.000047225   -0.000118594   -0.000019573
     24        1           0.000053565   -0.000079591    0.000723924
     25        1          -0.000050362    0.000197170    0.000139844
     26        8          -0.000064788   -0.000099889    0.000041730
     27        1          -0.000007584    0.000164026   -0.000029023
     28        8           0.000346453   -0.000281791   -0.000765657
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.002362551 RMS     0.000659352
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Leave Link  716 at Fri Jul  2 17:48:22 2021, MaxMem=  4294967296 cpu:         4.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.002160417 RMS     0.000654641
 Search for a local minimum.
 Step number  10 out of a maximum of  162
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .65464D-03 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Second derivative matrix not updated -- analytic derivatives used.
 ITU=  0  0 -1  0  0  0  1  0  0  0
     Eigenvalues ---   -0.00148   0.00056   0.00121   0.00254   0.00267
     Eigenvalues ---    0.00299   0.00340   0.01071   0.01320   0.01786
     Eigenvalues ---    0.01956   0.02192   0.02704   0.03063   0.03699
     Eigenvalues ---    0.03839   0.04016   0.04076   0.04487   0.04631
     Eigenvalues ---    0.04732   0.04759   0.04830   0.04890   0.04988
     Eigenvalues ---    0.05308   0.05585   0.05733   0.05798   0.05860
     Eigenvalues ---    0.06140   0.07343   0.08722   0.09516   0.09636
     Eigenvalues ---    0.10639   0.12043   0.12773   0.13362   0.13376
     Eigenvalues ---    0.13940   0.14417   0.15643   0.16008   0.16202
     Eigenvalues ---    0.17027   0.17766   0.18018   0.20077   0.21271
     Eigenvalues ---    0.24425   0.24623   0.26111   0.29804   0.30144
     Eigenvalues ---    0.31313   0.33802   0.34036   0.35721   0.35928
     Eigenvalues ---    0.35991   0.36057   0.36192   0.36210   0.36559
     Eigenvalues ---    0.36839   0.37247   0.46874   0.47232   0.47711
     Eigenvalues ---    0.48050   0.49098   0.51646   0.55182   0.56673
     Eigenvalues ---    0.63007   0.82816   0.89746
 Eigenvalue     1 is  -1.48D-03 should be greater than     0.000000 Eigenvector:
                          D32       D34       D30       A53       A52
   1                    0.41314   0.41001   0.37206   0.28792   0.24376
                          D41       D42       D9        D40       D36
   1                    0.19292   0.17355   0.17050   0.16951   0.15823
 Use linear search instead of GDIIS.
 RFO step:  Lambda=-1.48908850D-03 EMin=-1.47785005D-03
 I=     1 Eig=   -1.48D-03 Dot1=  6.81D-05
 I=     1 Stepn=  6.00D-01 RXN=   6.00D-01 EDone=F
 Mixed    1 eigenvectors in step.  Raw Step.Grad=  6.81D-05.
 RFO eigenvector is Hessian eigenvector with negative curvature.
 Taking step of  6.00D-01 in eigenvector direction(s).  Step.Grad= -6.36D-05.
 Quintic linear search produced a step of -0.83789.
 Iteration  1 RMS(Cart)=  0.23969677 RMS(Int)=  0.03409197
 Iteration  2 RMS(Cart)=  0.14314118 RMS(Int)=  0.00701538
 Iteration  3 RMS(Cart)=  0.00971035 RMS(Int)=  0.00483224
 Iteration  4 RMS(Cart)=  0.00004752 RMS(Int)=  0.00483220
 Iteration  5 RMS(Cart)=  0.00000047 RMS(Int)=  0.00483220
 ITry= 1 IFail=0 DXMaxC= 1.52D+00 DCOld= 1.00D+10 DXMaxT= 2.52D-01 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.86575  -0.00125  -0.00426   0.00236   0.00632   2.87207
    R2        2.45512   0.00179   0.00373   0.00099   0.00473   2.45985
    R3        2.30636   0.00000  -0.00088   0.00001   0.00213   2.30848
    R4        2.88280  -0.00146  -0.00056   0.00101   0.00045   2.88325
    R5        2.78211  -0.00099  -0.00410  -0.00049  -0.00077   2.78134
    R6        2.05733  -0.00053  -0.00112   0.00055  -0.00057   2.05676
    R7        2.04933  -0.00015   0.00018  -0.00039  -0.00022   2.04912
    R8        2.05444  -0.00070  -0.00207  -0.00187  -0.00394   2.05050
    R9        2.05267  -0.00035  -0.00032  -0.00061  -0.00093   2.05174
   R10        1.90717   0.00021  -0.00004  -0.00034  -0.00038   1.90680
   R11        1.91314   0.00008  -0.00013   0.00250   0.00237   1.91551
   R12        3.91399  -0.00024  -0.00290   0.01242   0.00444   3.91843
   R13        1.81053   0.00216   0.00197   0.00069   0.00266   1.81319
   R14        3.78534   0.00147   0.01721  -0.00426   0.00727   3.79261
   R15        4.29378   0.00073  -0.00736   0.00519  -0.00217   4.29161
   R16        3.85061   0.00086   0.00562  -0.00955  -0.00386   3.84674
   R17        2.85964   0.00056   0.00024   0.00056   0.00080   2.86044
   R18        2.47844  -0.00007  -0.00065  -0.00210  -0.00275   2.47569
   R19        2.29005  -0.00009   0.00037   0.00143   0.00180   2.29185
   R20        2.87388   0.00036   0.00118  -0.00052   0.00065   2.87453
   R21        2.78112   0.00158   0.00175   0.00174   0.00348   2.78461
   R22        2.05545  -0.00012   0.00002   0.00006   0.00008   2.05552
   R23        2.05259   0.00030   0.00035  -0.00007   0.00028   2.05287
   R24        2.05048  -0.00010  -0.00042  -0.00074  -0.00116   2.04932
   R25        2.04701   0.00006   0.00009  -0.00001   0.00008   2.04708
   R26        1.91066   0.00041  -0.00007   0.00015   0.00009   1.91074
   R27        1.90884   0.00023  -0.00004   0.00014   0.00011   1.90894
   R28        1.81932  -0.00002   0.00009   0.00017   0.00026   1.81957
    A1        2.10461  -0.00145  -0.00265  -0.00233  -0.00498   2.09964
    A2        2.10862   0.00005   0.00344   0.00471   0.00812   2.11675
    A3        2.06961   0.00138  -0.00081  -0.00219  -0.00300   2.06661
    A4        1.99877  -0.00089  -0.00632  -0.01342  -0.02069   1.97808
    A5        1.85488   0.00127   0.00983   0.00213   0.01382   1.86869
    A6        1.83740  -0.00052   0.00111   0.00859   0.00953   1.84693
    A7        1.97095   0.00040   0.00353  -0.00144   0.00127   1.97222
    A8        1.90517   0.00070  -0.00110   0.00376   0.00311   1.90828
    A9        1.88929  -0.00108  -0.00737   0.00163  -0.00602   1.88327
   A10        1.89868   0.00014  -0.00074   0.00356   0.00282   1.90150
   A11        1.95884  -0.00117  -0.00086  -0.00030  -0.00119   1.95765
   A12        1.94659   0.00011  -0.00228  -0.00301  -0.00531   1.94128
   A13        1.85772   0.00066   0.00512   0.00301   0.00812   1.86584
   A14        1.89849  -0.00016   0.00124   0.00234   0.00359   1.90208
   A15        1.90058   0.00046  -0.00207  -0.00515  -0.00725   1.89333
   A16        1.91347  -0.00001  -0.00652  -0.00889  -0.01136   1.90212
   A17        1.90796   0.00036   0.00760  -0.00082   0.00756   1.91551
   A18        1.95482  -0.00070  -0.00077  -0.00540  -0.01685   1.93797
   A19        1.85159  -0.00008  -0.00357  -0.01045  -0.01490   1.83670
   A20        1.96567  -0.00007   0.01462   0.05277   0.07074   2.03642
   A21        1.86617   0.00058  -0.01150  -0.02915  -0.03738   1.82878
   A22        1.97730   0.00111   0.01382   0.00744   0.02126   1.99856
   A23        2.04685  -0.00090  -0.00805   0.00069  -0.02365   2.02320
   A24        1.38837   0.00028  -0.00356  -0.00296   0.00381   1.39218
   A25        1.67209  -0.00099   0.00896   0.01468   0.04766   1.71975
   A26        1.60693  -0.00014   0.01415   0.00605   0.04585   1.65278
   A27        1.60375   0.00090   0.00890  -0.00154   0.00813   1.61188
   A28        1.98513  -0.00059  -0.00011   0.00218   0.00208   1.98721
   A29        2.14737   0.00131   0.00180  -0.00124   0.00055   2.14792
   A30        2.14994  -0.00072  -0.00168  -0.00095  -0.00263   2.14731
   A31        1.99443  -0.00143  -0.00592  -0.00363  -0.00955   1.98488
   A32        1.88424   0.00130   0.00277  -0.00111   0.00167   1.88591
   A33        1.82724   0.00002   0.00016   0.00200   0.00216   1.82940
   A34        1.97037   0.00028   0.00368   0.00239   0.00607   1.97644
   A35        1.91179   0.00035  -0.00019   0.00047   0.00028   1.91206
   A36        1.86627  -0.00050  -0.00047   0.00005  -0.00043   1.86584
   A37        1.94107  -0.00002   0.00037   0.00014   0.00051   1.94158
   A38        1.90621   0.00012   0.00221   0.00157   0.00378   1.90999
   A39        1.93123  -0.00005  -0.00190  -0.00126  -0.00316   1.92807
   A40        1.89396   0.00013   0.00096   0.00071   0.00166   1.89562
   A41        1.89767  -0.00015  -0.00200  -0.00065  -0.00265   1.89502
   A42        1.89271  -0.00003   0.00039  -0.00049  -0.00010   1.89260
   A43        1.96578   0.00037  -0.00767  -0.01627  -0.02307   1.94271
   A44        1.94421  -0.00005   0.00081  -0.00009  -0.00014   1.94407
   A45        1.89082  -0.00016   0.00691   0.01449   0.02092   1.91174
   A46        1.90888  -0.00012   0.00068  -0.00144  -0.00140   1.90747
   A47        1.90171   0.00002   0.00034   0.00227   0.00403   1.90574
   A48        1.84820  -0.00009  -0.00059   0.00248   0.00133   1.84953
   A49        1.92103  -0.00003  -0.00060   0.00041  -0.00019   1.92084
   A50        3.27585  -0.00009   0.01786   0.01315   0.05579   3.33163
   A51        3.21068   0.00076   0.02305   0.00451   0.05398   3.26466
   A52        3.30506   0.00080   0.08010   0.14626   0.22178   3.52684
   A53        3.05981   0.00063   0.12760   0.17275   0.29386   3.35366
    D1       -0.67355  -0.00032  -0.09772  -0.06448  -0.16215  -0.83570
    D2       -2.86215  -0.00121  -0.10550  -0.05509  -0.16013  -3.02228
    D3        1.41911  -0.00031  -0.10196  -0.06169  -0.16382   1.25529
    D4        2.49625   0.00072  -0.09674  -0.07233  -0.16918   2.32707
    D5        0.30765  -0.00017  -0.10452  -0.06293  -0.16716   0.14049
    D6       -1.69427   0.00073  -0.10098  -0.06954  -0.17085  -1.86512
    D7        0.12551  -0.00102  -0.09245  -0.05725  -0.14976  -0.02425
    D8       -3.04367  -0.00206  -0.09334  -0.04947  -0.14275   3.09677
    D9       -0.07966   0.00056   0.13689   0.10230   0.23980   0.16013
   D10        3.08958   0.00162   0.13789   0.09462   0.23293  -2.96067
   D11       -3.06621  -0.00078  -0.00673  -0.01141  -0.01870  -3.08490
   D12        1.16595  -0.00099  -0.01207  -0.01721  -0.02983   1.13612
   D13       -0.97217  -0.00082  -0.00708  -0.00806  -0.01570  -0.98788
   D14       -0.93984   0.00057   0.00440  -0.02018  -0.01522  -0.95506
   D15       -2.99087   0.00036  -0.00093  -0.02598  -0.02635  -3.01722
   D16        1.15419   0.00053   0.00405  -0.01682  -0.01222   1.14197
   D17        1.16251  -0.00004  -0.00341  -0.01645  -0.01986   1.14265
   D18       -0.88852  -0.00025  -0.00874  -0.02225  -0.03099  -0.91951
   D19       -3.02664  -0.00008  -0.00376  -0.01309  -0.01687  -3.04351
   D20       -2.56641   0.00053   0.00918  -0.06068  -0.05137  -2.61777
   D21        1.69390   0.00043   0.01287  -0.04265  -0.03138   1.66252
   D22       -0.37112  -0.00009   0.02272  -0.00259   0.01996  -0.35115
   D23        1.51128   0.00045   0.00751  -0.04413  -0.03598   1.47530
   D24       -0.51160   0.00035   0.01120  -0.02610  -0.01599  -0.52759
   D25       -2.57661  -0.00017   0.02106   0.01397   0.03535  -2.54126
   D26       -0.60012   0.00005   0.01175  -0.04906  -0.03653  -0.63666
   D27       -2.62300  -0.00005   0.01544  -0.03104  -0.01655  -2.63955
   D28        1.59517  -0.00057   0.02530   0.00903   0.03479   1.62996
   D29        0.28366   0.00004   0.02639   0.03725   0.06537   0.34903
   D30       -2.92850   0.00087   0.16466   0.22324   0.38250  -2.54600
   D31        2.45009  -0.00058   0.02844   0.06190   0.09253   2.54262
   D32       -0.76207   0.00025   0.16671   0.24788   0.40966  -0.35241
   D33       -1.80601  -0.00036   0.02486   0.06002   0.08821  -1.71780
   D34        1.26502   0.00047   0.16313   0.24601   0.40533   1.67035
   D35       -0.11803  -0.00037  -0.08958  -0.07709  -0.16804  -0.28607
   D36       -3.10601   0.00055   0.01029   0.09494   0.09964  -3.00637
   D37        1.98644  -0.00046  -0.07061  -0.00851  -0.07161   1.91483
   D38       -0.16985  -0.00015  -0.03023   0.05100   0.02461  -0.14525
   D39       -2.16721  -0.00003  -0.06816  -0.00492  -0.07370  -2.24091
   D40        2.10275   0.00022   0.04216   0.10171   0.13912   2.24187
   D41       -0.04954   0.00013   0.04632   0.11575   0.15779   0.10824
   D42       -2.07561   0.00036   0.04241   0.10413   0.14351  -1.93210
   D43       -1.20231  -0.00059  -0.03794  -0.04455  -0.08266  -1.28497
   D44        2.92858  -0.00067  -0.03378  -0.03050  -0.06399   2.86459
   D45        0.90252  -0.00044  -0.03769  -0.04213  -0.07827   0.82425
   D46       -0.68452   0.00019  -0.00560   0.00746   0.00186  -0.68266
   D47       -2.89230  -0.00016  -0.00830   0.00785  -0.00045  -2.89275
   D48        1.40698  -0.00017  -0.00903   0.00734  -0.00169   1.40529
   D49        2.49736   0.00029  -0.00576   0.00772   0.00197   2.49933
   D50        0.28958  -0.00007  -0.00846   0.00812  -0.00034   0.28924
   D51       -1.69432  -0.00007  -0.00918   0.00760  -0.00158  -1.69590
   D52       -3.08584   0.00015   0.00039  -0.00084  -0.00044  -3.08628
   D53        0.01540   0.00011   0.00064  -0.00111  -0.00047   0.01493
   D54       -1.09324  -0.00029   0.01091   0.00543   0.01635  -1.07689
   D55        3.10008  -0.00051   0.00805   0.00346   0.01151   3.11159
   D56        1.01784  -0.00052   0.00735   0.00385   0.01120   1.02904
   D57        1.06903   0.00055   0.01291   0.00296   0.01586   1.08489
   D58       -1.02083   0.00032   0.01005   0.00098   0.01102  -1.00981
   D59       -3.10307   0.00031   0.00934   0.00137   0.01071  -3.09236
   D60       -3.13670   0.00034   0.01454   0.00487   0.01942  -3.11728
   D61        1.05663   0.00012   0.01168   0.00289   0.01457   1.07120
   D62       -1.02562   0.00011   0.01098   0.00328   0.01426  -1.01135
   D63       -0.63647  -0.00030   0.01801   0.00157   0.02003  -0.61644
   D64        1.53538  -0.00018   0.01414  -0.01121   0.00282   1.53820
   D65       -2.73503  -0.00034   0.01400  -0.00779   0.00586  -2.72917
   D66       -2.85824   0.00036   0.02091   0.00544   0.02681  -2.83144
   D67       -0.68639   0.00048   0.01704  -0.00735   0.00959  -0.67680
   D68        1.32638   0.00032   0.01690  -0.00392   0.01264   1.33902
   D69        1.32128   0.00009   0.01925   0.00338   0.02308   1.34436
   D70       -2.79005   0.00021   0.01538  -0.00941   0.00586  -2.78419
   D71       -0.77728   0.00005   0.01524  -0.00599   0.00890  -0.76837
         Item               Value     Threshold  Converged?
 Maximum Force            0.002160     0.000450     NO 
 RMS     Force            0.000655     0.000300     NO 
 Maximum Displacement     1.518668     0.001800     NO 
 RMS     Displacement     0.361238     0.001200     NO 
 Predicted change in Energy=-2.973332D-03
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Fri Jul  2 17:48:22 2021, MaxMem=  4294967296 cpu:         0.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.218221   -0.839082   -0.814998
      2          6           0       -1.867362   -2.050831    0.032626
      3          6           0       -3.082331   -2.705886    0.682759
      4          1           0       -2.747170   -3.522178    1.312950
      5          1           0       -3.759640   -3.131056   -0.050643
      6          1           0       -3.634533   -1.994912    1.289727
      7          7           0       -0.856457   -1.616215    1.010092
      8          1           0       -1.394868   -2.759895   -0.644551
      9          1           0       -0.259158   -2.397981    1.234194
     10          1           0       -1.308371   -1.367556    1.882684
     11          8           0       -3.189627   -0.901172   -1.679249
     12          1           0       -3.620280   -1.756896   -1.733227
     13          8           0       -1.589041    0.203866   -0.721771
     14         29           0        0.082601    0.123970    0.385988
     15         17           0        0.453014    2.363763    0.325495
     16          6           0        2.406772   -0.542105   -1.215173
     17          6           0        2.976947   -0.077155    0.107685
     18          6           0        4.297055   -0.739425    0.471788
     19          1           0        4.182117   -1.814469    0.577581
     20          1           0        4.656119   -0.335560    1.412002
     21          1           0        5.041341   -0.545341   -0.290997
     22          7           0        1.937391   -0.247236    1.138096
     23          1           0        3.128253    0.992956   -0.015355
     24          1           0        1.998956   -1.179808    1.523954
     25          1           0        2.123455    0.383621    1.904803
     26          8           0        3.309362   -0.720724   -2.147768
     27          1           0        2.884271   -0.967028   -2.975877
     28          8           0        1.218826   -0.692866   -1.407336
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.519837   0.000000
     3  C    2.544586   1.525753   0.000000
     4  H    3.465104   2.139662   1.084346   0.000000
     5  H    2.865895   2.180490   1.085078   1.742830   0.000000
     6  H    2.787786   2.169407   1.085735   1.766492   1.761552
     7  N    2.406094   1.471822   2.499809   2.701705   3.442146
     8  H    2.096780   1.088389   2.147604   2.498321   2.466299
     9  H    3.235317   2.037302   2.892955   2.731340   3.800207
    10  H    2.895617   2.049891   2.525447   2.652759   3.585583
    11  O    1.301696   2.449615   2.974489   4.002336   2.819513
    12  H    1.910836   2.505465   2.650842   3.627360   2.176885
    13  O    1.221598   2.393792   3.559393   4.400541   4.035297
    14  Cu   2.768324   2.942274   4.255931   4.707574   5.054567
    15  Cl   4.323707   4.995855   6.190933   6.772042   6.934044
    16  C    4.651763   4.701220   6.197931   6.468025   6.788478
    17  C    5.331196   5.231478   6.629916   6.788693   7.398174
    18  C    6.641881   6.317649   7.639818   7.620523   8.420402
    19  H    6.622310   6.078572   7.319693   7.174403   8.074625
    20  H    7.243592   6.884812   8.126122   8.060585   8.987721
    21  H    7.284374   7.078235   8.462282   8.490884   9.176108
    22  N    4.629684   4.353294   5.608022   5.718473   6.495050
    23  H    5.707940   5.850052   7.262242   7.528042   8.028187
    24  H    4.834394   4.234519   5.371778   5.296879   6.280776
    25  H    5.267112   5.035695   6.175651   6.271247   7.126537
    26  O    5.687219   5.772501   7.266808   7.517066   7.757475
    27  H    5.542670   5.727454   7.211767   7.525686   7.575062
    28  O    3.490779   3.666349   5.188516   5.579792   5.707058
                    6          7          8          9         10
     6  H    0.000000
     7  N    2.817679   0.000000
     8  H    3.056588   2.082243   0.000000
     9  H    3.399809   1.009033   2.224973   0.000000
    10  H    2.481170   1.013644   2.886695   1.607222   0.000000
    11  O    3.195157   3.631462   2.783273   4.395023   4.055120
    12  H    3.032344   3.896704   2.672766   4.529207   4.309446
    13  O    3.614525   2.617006   2.971119   3.516248   3.054723
    14  Cu   4.373041   2.073542   3.400236   2.682627   2.529734
    15  Cl   6.052755   4.245423   5.532408   4.899708   4.410223
    16  C    6.699443   4.093187   4.438093   4.068274   4.907176
    17  C    6.984747   4.228242   5.184180   4.138554   4.814531
    18  C    8.071888   5.255209   6.142191   4.908274   5.814291
    19  H    7.851098   5.060988   5.787072   4.527312   5.661138
    20  H    8.455963   5.673633   6.835295   5.333400   6.071384
    21  H    8.937043   6.133810   6.815720   5.818400   6.761640
    22  N    5.841550   3.113852   4.538198   3.075674   3.513475
    23  H    7.507721   4.872087   5.910872   4.953219   5.371983
    24  H    5.696969   2.933920   4.326330   2.582051   3.332019
    25  H    6.260205   3.698612   5.362789   3.723423   3.852862
    26  O    7.852236   5.303587   5.343001   5.194728   6.163310
    27  H    7.857909   5.504765   5.192349   5.445500   6.429952
    28  O    5.703032   3.317127   3.418457   3.474124   4.203114
                   11         12         13         14         15
    11  O    0.000000
    12  H    0.959499   0.000000
    13  O    2.167890   2.998927   0.000000
    14  Cu   4.002947   4.662623   2.006963   0.000000
    15  Cl   5.286551   6.148974   3.151493   2.271022   0.000000
    16  C    5.627075   6.170044   4.094684   2.899852   3.825559
    17  C    6.472926   7.052226   4.649217   2.914643   3.517920
    18  C    7.791247   8.281397   6.079516   4.302841   4.942452
    19  H    7.763375   8.137601   6.250461   4.538754   5.606013
    20  H    8.451714   8.967243   6.621631   4.709665   5.112039
    21  H    8.354800   8.864060   6.686467   5.049296   5.467696
    22  N    5.886542   6.435159   4.012272   2.035610   3.111432
    23  H    6.802342   7.487019   4.834723   3.192524   3.025260
    24  H    6.104059   6.520588   4.453264   2.582096   4.047609
    25  H    6.536433   7.127943   4.551245   2.557206   3.034065
    26  O    6.518353   7.018934   5.184852   4.188724   4.877480
    27  H    6.211104   6.669126   5.144172   4.510185   5.282446
    28  O    4.421740   4.965411   3.026259   2.274695   3.596130
                   16         17         18         19         20
    16  C    0.000000
    17  C    1.513682   0.000000
    18  C    2.541248   1.521137   0.000000
    19  H    2.825726   2.165986   1.086334   0.000000
    20  H    3.464718   2.141876   1.084452   1.762983   0.000000
    21  H    2.791964   2.154035   1.083269   1.761642   1.758582
    22  N    2.417672   1.473550   2.500846   2.794493   2.733918
    23  H    2.077621   1.087736   2.145822   3.056769   2.477232
    24  H    2.841794   2.044047   2.565590   2.462643   2.790306
    25  H    3.266724   2.042155   2.835367   3.291080   2.678519
    26  O    1.310079   2.368913   2.799636   3.063577   3.825450
    27  H    1.873137   3.210735   3.732848   3.876806   4.774063
    28  O    1.212795   2.401120   3.606768   3.738848   4.459969
                   21         22         23         24         25
    21  H    0.000000
    22  N    3.430114   0.000000
    23  H    2.470271   2.070429   0.000000
    24  H    3.598987   1.011122   2.892350   0.000000
    25  H    3.768099   1.010168   2.251203   1.613957   0.000000
    26  O    2.545213   3.592130   2.741656   3.925489   4.364548
    27  H    3.469777   4.282459   3.558897   4.591028   5.120950
    28  O    3.984921   2.682191   2.902674   3.072162   3.598256
                   26         27         28
    26  O    0.000000
    27  H    0.962877   0.000000
    28  O    2.217962   2.304168   0.000000
 Stoichiometry    C6H14ClCuN2O4(1+,2)
 Framework group  C1[X(C6H14ClCuN2O4)]
 Deg. of freedom    78
 Full point group                 C1      NOp   1
 RotChk:  IX=0 Diff= 4.12D-01
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        2.530727   -0.029411    0.726949
      2          6           0        2.488948   -1.084312   -0.366368
      3          6           0        3.828890   -1.279356   -1.069528
      4          1           0        3.705093   -2.001135   -1.869225
      5          1           0        4.587649   -1.674824   -0.402230
      6          1           0        4.192143   -0.346197   -1.489150
      7          7           0        1.405048   -0.708249   -1.288320
      8          1           0        2.202333   -2.011378    0.126574
      9          1           0        1.017558   -1.544977   -1.698058
     10          1           0        1.784764   -0.181673   -2.066786
     11          8           0        3.485563   -0.037906    1.611613
     12          1           0        4.112184   -0.757952    1.514044
     13          8           0        1.665940    0.829055    0.813430
     14         29           0        0.067462    0.587003   -0.375762
     15         17           0       -0.839375    2.609820    0.117597
     16          6           0       -2.027591   -0.934672    0.929765
     17          6           0       -2.690639   -0.352300   -0.300049
     18          6           0       -3.807850   -1.218723   -0.861306
     19          1           0       -3.433333   -2.188511   -1.176535
     20          1           0       -4.252267   -0.724187   -1.718024
     21          1           0       -4.579004   -1.372167   -0.116157
     22          7           0       -1.638336   -0.049547   -1.286126
     23          1           0       -3.099259    0.600521    0.029089
     24          1           0       -1.469057   -0.867589   -1.855793
     25          1           0       -1.970946    0.665092   -1.917871
     26          8           0       -2.861589   -1.514892    1.756867
     27          1           0       -2.391367   -1.820765    2.539470
     28          8           0       -0.839341   -0.834642    1.150958
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.7566261      0.3338955      0.3017721
 Leave Link  202 at Fri Jul  2 17:48:22 2021, MaxMem=  4294967296 cpu:         0.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l301.exe)
 Standard basis: 6-31++G(d,p) (6D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   387 symmetry adapted cartesian basis functions of A   symmetry.
 There are   384 symmetry adapted basis functions of A   symmetry.
   384 basis functions,   669 primitive gaussians,   387 cartesian basis functions
    71 alpha electrons       70 beta electrons
       nuclear repulsion energy      1571.7036560569 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   28 NActive=   28 NUniq=   28 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   28.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      28
 GePol: Total number of spheres                      =      28
 GePol: Number of exposed spheres                    =      28 (100.00%)
 GePol: Number of points                             =    2152
 GePol: Average weight of points                     =       0.14
 GePol: Minimum weight of points                     =   0.43D-10
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     143
 GePol: Fraction of low-weight points (<1% of avg)   =       6.64%
 GePol: Cavity surface area                          =    293.647 Ang**2
 GePol: Cavity volume                                =    305.070 Ang**3
 Leave Link  301 at Fri Jul  2 17:48:22 2021, MaxMem=  4294967296 cpu:         0.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   384 RedAO= T EigKep=  1.87D-06  NBF=   384
 NBsUse=   383 1.00D-06 EigRej=  8.41D-07 NBFU=   383
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   383   383   383   383   383 MxSgAt=    28 MxSgA2=    28.
 Leave Link  302 at Fri Jul  2 17:48:23 2021, MaxMem=  4294967296 cpu:        13.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Fri Jul  2 17:48:23 2021, MaxMem=  4294967296 cpu:         1.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l401.exe)
 Lowest energy guess from the checkpoint file:  "/gpfs/scratch/acf6/Gau-24394.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.997161   -0.074636    0.002856   -0.009538 Ang=  -8.64 deg.
 Guess basis will be translated and rotated to current coordinates.
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.994439   -0.103749    0.000313   -0.018110 Ang= -12.09 deg.
 Guess basis will be translated and rotated to current coordinates.
 CkInt1:  FT= 1.62D-01
 Max alpha theta=  8.959 degrees.
 Max  beta theta=  8.883 degrees.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7534 S= 0.5017
 Leave Link  401 at Fri Jul  2 17:48:25 2021, MaxMem=  4294967296 cpu:        20.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=      476945 IEndB=      476945 NGot=  4294967296 MDV=  4294657148
 LenX=  4294657148 LenY=  4294506938
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 880000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    13893312.
 Iteration    1 A*A^-1 deviation from unit magnitude is 5.66D-15 for   2136.
 Iteration    1 A*A^-1 deviation from orthogonality  is 3.20D-15 for   1365    787.
 Iteration    1 A^-1*A deviation from unit magnitude is 5.88D-15 for   2136.
 Iteration    1 A^-1*A deviation from orthogonality  is 3.37D-11 for   1714   1712.
 E= -2747.49977109439    
 DIIS: error= 7.92D-03 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2747.49977109439     IErMin= 1 ErrMin= 7.92D-03
 ErrMax= 7.92D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.18D-01 BMatP= 4.18D-01
 IDIUse=3 WtCom= 9.21D-01 WtEn= 7.92D-02
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=   100.978 Goal=   None    Shift=    0.000
 Gap=   228.402 Goal=   None    Shift=    0.000
 GapD=  100.978 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1.
 RMSDP=1.56D-02 MaxDP=2.33D+00              OVMax= 6.54D-02

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  1.39D-02    CP:  9.34D-01
 E= -2747.58663736246     Delta-E=       -0.086866268076 Rises=F Damp=F
 DIIS: error= 1.46D-03 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -2747.58663736246     IErMin= 2 ErrMin= 1.46D-03
 ErrMax= 1.46D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.45D-03 BMatP= 4.18D-01
 IDIUse=3 WtCom= 9.85D-01 WtEn= 1.46D-02
 Coeff-Com: -0.639D-01 0.106D+01
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:     -0.630D-01 0.106D+01
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=2.17D-03 MaxDP=2.94D-01 DE=-8.69D-02 OVMax= 2.31D-02

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  6.58D-04    CP:  9.21D-01  1.11D+00
 E= -2747.59022964921     Delta-E=       -0.003592286745 Rises=F Damp=F
 DIIS: error= 5.89D-04 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2747.59022964921     IErMin= 3 ErrMin= 5.89D-04
 ErrMax= 5.89D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.42D-04 BMatP= 6.45D-03
 IDIUse=3 WtCom= 9.94D-01 WtEn= 5.89D-03
 Coeff-Com: -0.202D-01 0.162D+00 0.859D+00
 Coeff-En:   0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.201D-01 0.161D+00 0.860D+00
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=3.18D-04 MaxDP=3.62D-02 DE=-3.59D-03 OVMax= 7.11D-03

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  2.30D-04    CP:  9.23D-01  1.11D+00  9.30D-01
 E= -2747.59045284547     Delta-E=       -0.000223196261 Rises=F Damp=F
 DIIS: error= 5.01D-04 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2747.59045284547     IErMin= 4 ErrMin= 5.01D-04
 ErrMax= 5.01D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.49D-04 BMatP= 9.42D-04
 IDIUse=3 WtCom= 9.95D-01 WtEn= 5.01D-03
 Coeff-Com:  0.123D-02-0.104D+00 0.448D+00 0.655D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:      0.122D-02-0.104D+00 0.445D+00 0.657D+00
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=3.34D-04 MaxDP=4.14D-02 DE=-2.23D-04 OVMax= 3.47D-03

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  8.29D-05    CP:  9.20D-01  1.12D+00  1.10D+00  7.62D-01
 E= -2747.59058108673     Delta-E=       -0.000128241260 Rises=F Damp=F
 DIIS: error= 7.83D-05 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2747.59058108673     IErMin= 5 ErrMin= 7.83D-05
 ErrMax= 7.83D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.19D-05 BMatP= 5.49D-04
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.113D-02-0.349D-01 0.849D-01 0.177D+00 0.772D+00
 Coeff:      0.113D-02-0.349D-01 0.849D-01 0.177D+00 0.772D+00
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=8.33D-05 MaxDP=1.07D-02 DE=-1.28D-04 OVMax= 1.91D-03

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  6.12D-05    CP:  9.20D-01  1.12D+00  1.09D+00  9.09D-01  9.89D-01
 E= -2747.59059737829     Delta-E=       -0.000016291559 Rises=F Damp=F
 DIIS: error= 7.67D-05 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2747.59059737829     IErMin= 6 ErrMin= 7.67D-05
 ErrMax= 7.67D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.39D-05 BMatP= 2.19D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.204D-03 0.133D-01-0.924D-01-0.106D+00 0.424D+00 0.761D+00
 Coeff:      0.204D-03 0.133D-01-0.924D-01-0.106D+00 0.424D+00 0.761D+00
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=1.34D-04 MaxDP=1.63D-02 DE=-1.63D-05 OVMax= 2.21D-03

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  5.43D-05    CP:  9.19D-01  1.12D+00  1.13D+00  8.26D-01  1.44D+00
                    CP:  6.49D-01
 E= -2747.59061163882     Delta-E=       -0.000014260533 Rises=F Damp=F
 DIIS: error= 6.29D-05 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2747.59061163882     IErMin= 7 ErrMin= 6.29D-05
 ErrMax= 6.29D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.82D-06 BMatP= 1.39D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.292D-03 0.165D-01-0.609D-01-0.967D-01-0.116D+00 0.293D+00
 Coeff-Com:  0.964D+00
 Coeff:     -0.292D-03 0.165D-01-0.609D-01-0.967D-01-0.116D+00 0.293D+00
 Coeff:      0.964D+00
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=5.49D-05 MaxDP=7.41D-03 DE=-1.43D-05 OVMax= 2.56D-03

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  1.85D-05    CP:  9.19D-01  1.12D+00  1.14D+00  8.68D-01  1.72D+00
                    CP:  1.04D+00  1.32D+00
 E= -2747.59062450285     Delta-E=       -0.000012864024 Rises=F Damp=F
 DIIS: error= 5.60D-05 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2747.59062450285     IErMin= 8 ErrMin= 5.60D-05
 ErrMax= 5.60D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.37D-06 BMatP= 6.82D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.191D-03-0.646D-02 0.552D-01 0.601D-01-0.329D+00-0.466D+00
 Coeff-Com:  0.110D+00 0.158D+01
 Coeff:     -0.191D-03-0.646D-02 0.552D-01 0.601D-01-0.329D+00-0.466D+00
 Coeff:      0.110D+00 0.158D+01
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=1.34D-04 MaxDP=1.50D-02 DE=-1.29D-05 OVMax= 4.28D-03

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  1.13D-05    CP:  9.18D-01  1.12D+00  1.17D+00  8.36D-01  2.23D+00
                    CP:  1.14D+00  2.43D+00  2.30D+00
 E= -2747.59064140374     Delta-E=       -0.000016900894 Rises=F Damp=F
 DIIS: error= 3.85D-05 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2747.59064140374     IErMin= 9 ErrMin= 3.85D-05
 ErrMax= 3.85D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.61D-06 BMatP= 4.37D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.205D-03-0.213D-01 0.936D-01 0.134D+00-0.633D-01-0.558D+00
 Coeff-Com: -0.963D+00 0.876D+00 0.150D+01
 Coeff:      0.205D-03-0.213D-01 0.936D-01 0.134D+00-0.633D-01-0.558D+00
 Coeff:     -0.963D+00 0.876D+00 0.150D+01
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=1.86D-04 MaxDP=2.20D-02 DE=-1.69D-05 OVMax= 6.02D-03

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  5.83D-05    CP:  9.17D-01  1.12D+00  1.20D+00  8.09D-01  2.90D+00
                    CP:  1.45D+00  3.00D+00  3.00D+00  1.96D+00
 E= -2747.59065584162     Delta-E=       -0.000014437881 Rises=F Damp=F
 DIIS: error= 1.80D-05 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2747.59065584162     IErMin=10 ErrMin= 1.80D-05
 ErrMax= 1.80D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.87D-07 BMatP= 2.61D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.220D-03-0.103D-01 0.317D-01 0.548D-01 0.122D+00-0.123D+00
 Coeff-Com: -0.647D+00-0.216D+00 0.936D+00 0.852D+00
 Coeff:      0.220D-03-0.103D-01 0.317D-01 0.548D-01 0.122D+00-0.123D+00
 Coeff:     -0.647D+00-0.216D+00 0.936D+00 0.852D+00
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=1.06D-04 MaxDP=1.23D-02 DE=-1.44D-05 OVMax= 3.10D-03

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  2.36D-05    CP:  9.16D-01  1.12D+00  1.22D+00  7.85D-01  3.00D+00
                    CP:  1.54D+00  3.00D+00  3.00D+00  2.73D+00  1.84D+00
 E= -2747.59065871393     Delta-E=       -0.000002872305 Rises=F Damp=F
 DIIS: error= 8.86D-06 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2747.59065871393     IErMin=11 ErrMin= 8.86D-06
 ErrMax= 8.86D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.54D-08 BMatP= 9.87D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.677D-05 0.198D-02-0.117D-01-0.149D-01 0.395D-01 0.792D-01
 Coeff-Com:  0.654D-01-0.230D+00-0.971D-01 0.173D+00 0.995D+00
 Coeff:      0.677D-05 0.198D-02-0.117D-01-0.149D-01 0.395D-01 0.792D-01
 Coeff:      0.654D-01-0.230D+00-0.971D-01 0.173D+00 0.995D+00
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=2.71D-05 MaxDP=3.53D-03 DE=-2.87D-06 OVMax= 6.75D-04

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  4.18D-06    CP:  9.16D-01  1.12D+00  1.23D+00  7.84D-01  3.00D+00
                    CP:  1.55D+00  3.00D+00  3.00D+00  3.00D+00  2.05D+00
                    CP:  1.31D+00
 E= -2747.59065891582     Delta-E=       -0.000000201889 Rises=F Damp=F
 DIIS: error= 6.67D-06 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2747.59065891582     IErMin=12 ErrMin= 6.67D-06
 ErrMax= 6.67D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.59D-08 BMatP= 8.54D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.172D-04 0.121D-02-0.452D-02-0.737D-02-0.177D-02 0.150D-01
 Coeff-Com:  0.757D-01-0.303D-01-0.830D-01-0.534D-01 0.181D+00 0.908D+00
 Coeff:     -0.172D-04 0.121D-02-0.452D-02-0.737D-02-0.177D-02 0.150D-01
 Coeff:      0.757D-01-0.303D-01-0.830D-01-0.534D-01 0.181D+00 0.908D+00
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=1.15D-05 MaxDP=1.34D-03 DE=-2.02D-07 OVMax= 1.27D-04

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  2.30D-06    CP:  9.16D-01  1.12D+00  1.23D+00  7.76D-01  3.00D+00
                    CP:  1.54D+00  3.00D+00  3.00D+00  3.00D+00  2.11D+00
                    CP:  1.39D+00  1.32D+00
 E= -2747.59065895231     Delta-E=       -0.000000036496 Rises=F Damp=F
 DIIS: error= 5.75D-06 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2747.59065895231     IErMin=13 ErrMin= 5.75D-06
 ErrMax= 5.75D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.63D-08 BMatP= 2.59D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.214D-05-0.598D-03 0.355D-02 0.432D-02-0.997D-02-0.298D-01
 Coeff-Com: -0.114D-01 0.609D-01 0.369D-01-0.621D-01-0.292D+00 0.133D+00
 Coeff-Com:  0.117D+01
 Coeff:     -0.214D-05-0.598D-03 0.355D-02 0.432D-02-0.997D-02-0.298D-01
 Coeff:     -0.114D-01 0.609D-01 0.369D-01-0.621D-01-0.292D+00 0.133D+00
 Coeff:      0.117D+01
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=8.41D-06 MaxDP=8.87D-04 DE=-3.65D-08 OVMax= 1.21D-04

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  9.82D-07    CP:  9.16D-01  1.12D+00  1.23D+00  7.71D-01  3.00D+00
                    CP:  1.52D+00  3.00D+00  3.00D+00  3.00D+00  2.16D+00
                    CP:  1.44D+00  1.67D+00  2.05D+00
 E= -2747.59065899003     Delta-E=       -0.000000037718 Rises=F Damp=F
 DIIS: error= 4.74D-06 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -2747.59065899003     IErMin=14 ErrMin= 4.74D-06
 ErrMax= 4.74D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.10D-08 BMatP= 1.63D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.106D-04-0.850D-03 0.327D-02 0.529D-02-0.937D-04-0.954D-02
 Coeff-Com: -0.551D-01 0.284D-01 0.566D-01 0.310D-01-0.154D+00-0.655D+00
 Coeff-Com:  0.127D+00 0.162D+01
 Coeff:      0.106D-04-0.850D-03 0.327D-02 0.529D-02-0.937D-04-0.954D-02
 Coeff:     -0.551D-01 0.284D-01 0.566D-01 0.310D-01-0.154D+00-0.655D+00
 Coeff:      0.127D+00 0.162D+01
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=9.86D-06 MaxDP=1.05D-03 DE=-3.77D-08 OVMax= 1.81D-04

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  1.35D-06    CP:  9.15D-01  1.12D+00  1.23D+00  7.66D-01  3.00D+00
                    CP:  1.51D+00  3.00D+00  3.00D+00  3.00D+00  2.21D+00
                    CP:  1.51D+00  2.21D+00  3.00D+00  2.38D+00
 E= -2747.59065903737     Delta-E=       -0.000000047341 Rises=F Damp=F
 DIIS: error= 3.29D-06 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -2747.59065903737     IErMin=15 ErrMin= 3.29D-06
 ErrMax= 3.29D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.64D-09 BMatP= 1.10D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.350D-05 0.322D-03-0.228D-02-0.228D-02 0.643D-02 0.297D-01
 Coeff-Com: -0.151D-01-0.338D-01-0.230D-01 0.681D-01 0.193D+00-0.443D+00
 Coeff-Com: -0.101D+01 0.747D+00 0.149D+01
 Coeff:      0.350D-05 0.322D-03-0.228D-02-0.228D-02 0.643D-02 0.297D-01
 Coeff:     -0.151D-01-0.338D-01-0.230D-01 0.681D-01 0.193D+00-0.443D+00
 Coeff:     -0.101D+01 0.747D+00 0.149D+01
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=1.25D-05 MaxDP=1.60D-03 DE=-4.73D-08 OVMax= 2.36D-04

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  2.59D-06    CP:  9.15D-01  1.12D+00  1.23D+00  7.60D-01  3.00D+00
                    CP:  1.51D+00  3.00D+00  3.00D+00  3.00D+00  2.28D+00
                    CP:  1.60D+00  2.81D+00  3.00D+00  3.00D+00  3.00D+00
 E= -2747.59065907611     Delta-E=       -0.000000038741 Rises=F Damp=F
 DIIS: error= 1.50D-06 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -2747.59065907611     IErMin=16 ErrMin= 1.50D-06
 ErrMax= 1.50D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.44D-09 BMatP= 6.64D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.350D-05 0.574D-03-0.270D-02-0.362D-02 0.215D-02 0.208D-01
 Coeff-Com:  0.165D-01-0.250D-01-0.425D-01 0.186D-01 0.166D+00 0.112D+00
 Coeff-Com: -0.518D+00-0.493D+00 0.705D+00 0.104D+01
 Coeff:     -0.350D-05 0.574D-03-0.270D-02-0.362D-02 0.215D-02 0.208D-01
 Coeff:      0.165D-01-0.250D-01-0.425D-01 0.186D-01 0.166D+00 0.112D+00
 Coeff:     -0.518D+00-0.493D+00 0.705D+00 0.104D+01
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=8.06D-06 MaxDP=1.20D-03 DE=-3.87D-08 OVMax= 1.43D-04

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  1.87D-06    CP:  9.15D-01  1.12D+00  1.23D+00  7.57D-01  3.00D+00
                    CP:  1.53D+00  3.00D+00  3.00D+00  3.00D+00  2.32D+00
                    CP:  1.66D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.95D+00
 E= -2747.59065908631     Delta-E=       -0.000000010195 Rises=F Damp=F
 DIIS: error= 5.86D-07 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -2747.59065908631     IErMin=17 ErrMin= 5.86D-07
 ErrMax= 5.86D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.20D-10 BMatP= 2.44D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.246D-05 0.139D-03-0.448D-03-0.790D-03-0.146D-02 0.130D-02
 Coeff-Com:  0.877D-02 0.168D-02-0.123D-01-0.102D-01 0.104D-01 0.173D+00
 Coeff-Com:  0.854D-01-0.419D+00-0.140D+00 0.417D+00 0.886D+00
 Coeff:     -0.246D-05 0.139D-03-0.448D-03-0.790D-03-0.146D-02 0.130D-02
 Coeff:      0.877D-02 0.168D-02-0.123D-01-0.102D-01 0.104D-01 0.173D+00
 Coeff:      0.854D-01-0.419D+00-0.140D+00 0.417D+00 0.886D+00
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=2.32D-06 MaxDP=3.98D-04 DE=-1.02D-08 OVMax= 4.67D-05

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  4.70D-07    CP:  9.15D-01  1.12D+00  1.23D+00  7.58D-01  3.00D+00
                    CP:  1.54D+00  3.00D+00  3.00D+00  3.00D+00  2.34D+00
                    CP:  1.68D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.21D+00  1.52D+00
 E= -2747.59065908750     Delta-E=       -0.000000001196 Rises=F Damp=F
 DIIS: error= 2.58D-07 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=18 EnMin= -2747.59065908750     IErMin=18 ErrMin= 2.58D-07
 ErrMax= 2.58D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.20D-10 BMatP= 6.20D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.316D-06-0.113D-03 0.583D-03 0.740D-03-0.119D-02-0.419D-02
 Coeff-Com: -0.329D-02 0.809D-02 0.671D-02-0.675D-02-0.395D-01 0.232D-01
 Coeff-Com:  0.160D+00 0.102D-01-0.231D+00-0.162D+00 0.241D+00 0.998D+00
 Coeff:      0.316D-06-0.113D-03 0.583D-03 0.740D-03-0.119D-02-0.419D-02
 Coeff:     -0.329D-02 0.809D-02 0.671D-02-0.675D-02-0.395D-01 0.232D-01
 Coeff:      0.160D+00 0.102D-01-0.231D+00-0.162D+00 0.241D+00 0.998D+00
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=8.98D-07 MaxDP=1.51D-04 DE=-1.20D-09 OVMax= 1.44D-05

 Cycle  19  Pass 1  IDiag  1:
 RMSU=  1.78D-07    CP:  9.15D-01  1.12D+00  1.23D+00  7.58D-01  3.00D+00
                    CP:  1.54D+00  3.00D+00  3.00D+00  3.00D+00  2.34D+00
                    CP:  1.69D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.26D+00  1.77D+00  1.72D+00
 E= -2747.59065908751     Delta-E=       -0.000000000012 Rises=F Damp=F
 DIIS: error= 1.49D-07 at cycle  19 NSaved=  19.
 NSaved=19 IEnMin=19 EnMin= -2747.59065908751     IErMin=19 ErrMin= 1.49D-07
 ErrMax= 1.49D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.67D-11 BMatP= 1.20D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.323D-06-0.351D-04 0.153D-03 0.221D-03-0.120D-03-0.648D-03
 Coeff-Com: -0.182D-02 0.149D-02 0.226D-02 0.191D-03-0.811D-02-0.171D-01
 Coeff-Com:  0.152D-01 0.510D-01-0.195D-01-0.712D-01-0.689D-01 0.166D+00
 Coeff-Com:  0.951D+00
 Coeff:      0.323D-06-0.351D-04 0.153D-03 0.221D-03-0.120D-03-0.648D-03
 Coeff:     -0.182D-02 0.149D-02 0.226D-02 0.191D-03-0.811D-02-0.171D-01
 Coeff:      0.152D-01 0.510D-01-0.195D-01-0.712D-01-0.689D-01 0.166D+00
 Coeff:      0.951D+00
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=2.34D-07 MaxDP=4.41D-05 DE=-1.18D-11 OVMax= 3.51D-06

 Cycle  20  Pass 1  IDiag  1:
 RMSU=  4.90D-08    CP:  9.15D-01  1.12D+00  1.23D+00  7.58D-01  3.00D+00
                    CP:  1.54D+00  3.00D+00  3.00D+00  3.00D+00  2.34D+00
                    CP:  1.69D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.28D+00  1.81D+00  1.90D+00  1.28D+00
 E= -2747.59065908767     Delta-E=       -0.000000000158 Rises=F Damp=F
 DIIS: error= 1.23D-07 at cycle  20 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.59065908767     IErMin=20 ErrMin= 1.23D-07
 ErrMax= 1.23D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.85D-12 BMatP= 1.67D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.922D-08 0.114D-04-0.643D-04-0.745D-04 0.170D-03 0.593D-03
 Coeff-Com:  0.105D-03-0.102D-02-0.632D-03 0.127D-02 0.488D-02-0.101D-01
 Coeff-Com: -0.260D-01 0.147D-01 0.381D-01 0.951D-02-0.709D-01-0.138D+00
 Coeff-Com:  0.320D+00 0.857D+00
 Coeff:      0.922D-08 0.114D-04-0.643D-04-0.745D-04 0.170D-03 0.593D-03
 Coeff:      0.105D-03-0.102D-02-0.632D-03 0.127D-02 0.488D-02-0.101D-01
 Coeff:     -0.260D-01 0.147D-01 0.381D-01 0.951D-02-0.709D-01-0.138D+00
 Coeff:      0.320D+00 0.857D+00
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=5.17D-08 MaxDP=7.61D-06 DE=-1.58D-10 OVMax= 2.68D-06

 Cycle  21  Pass 1  IDiag  1:
 Restarting incremental Fock formation.
 E= -2747.59065908783     Delta-E=       -0.000000000163 Rises=F Damp=F
 DIIS: error= 1.09D-07 at cycle  21 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.59065908783     IErMin=20 ErrMin= 1.09D-07
 ErrMax= 1.09D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.80D-12 BMatP= 8.85D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.112D-04-0.503D-04-0.766D-04 0.640D-04 0.678D-04 0.835D-03
 Coeff-Com: -0.602D-03-0.671D-03-0.346D-03 0.272D-02 0.962D-02-0.204D-02
 Coeff-Com: -0.268D-01 0.123D-02 0.335D-01 0.483D-01-0.493D-01-0.549D+00
 Coeff-Com: -0.174D+00 0.171D+01
 Coeff:      0.112D-04-0.503D-04-0.766D-04 0.640D-04 0.678D-04 0.835D-03
 Coeff:     -0.602D-03-0.671D-03-0.346D-03 0.272D-02 0.962D-02-0.204D-02
 Coeff:     -0.268D-01 0.123D-02 0.335D-01 0.483D-01-0.493D-01-0.549D+00
 Coeff:     -0.174D+00 0.171D+01
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=4.30D-08 MaxDP=5.23D-06 DE=-1.63D-10 OVMax= 4.89D-06

 Cycle  22  Pass 1  IDiag  1:
 RMSU=  3.66D-08    CP:  1.00D+00
 E= -2747.59065908773     Delta-E=        0.000000000106 Rises=F Damp=F
 DIIS: error= 8.51D-08 at cycle  22 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2747.59065908783     IErMin=20 ErrMin= 8.51D-08
 ErrMax= 8.51D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.52D-12 BMatP= 5.80D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.122D-04 0.124D-05-0.115D-03-0.327D-03 0.388D-03 0.508D-03
 Coeff-Com: -0.171D-04-0.125D-02-0.254D-02 0.130D-01 0.215D-01-0.217D-01
 Coeff-Com: -0.335D-01-0.151D-02 0.745D-01 0.122D+00-0.393D+00-0.900D+00
 Coeff-Com:  0.163D+00 0.196D+01
 Coeff:      0.122D-04 0.124D-05-0.115D-03-0.327D-03 0.388D-03 0.508D-03
 Coeff:     -0.171D-04-0.125D-02-0.254D-02 0.130D-01 0.215D-01-0.217D-01
 Coeff:     -0.335D-01-0.151D-02 0.745D-01 0.122D+00-0.393D+00-0.900D+00
 Coeff:      0.163D+00 0.196D+01
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=7.99D-08 MaxDP=7.65D-06 DE= 1.06D-10 OVMax= 8.45D-06

 Cycle  23  Pass 1  IDiag  1:
 RMSU=  4.96D-08    CP:  1.00D+00  2.07D+00
 E= -2747.59065908781     Delta-E=       -0.000000000082 Rises=F Damp=F
 DIIS: error= 4.24D-08 at cycle  23 NSaved=  20.
 NSaved=20 IEnMin=18 EnMin= -2747.59065908783     IErMin=20 ErrMin= 4.24D-08
 ErrMax= 4.24D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.18D-12 BMatP= 3.52D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.482D-05-0.449D-04 0.179D-03-0.318D-03 0.195D-03-0.566D-04
 Coeff-Com:  0.267D-03-0.301D-03-0.401D-02-0.155D-02 0.119D-01 0.247D-02
 Coeff-Com: -0.153D-01-0.275D-01 0.171D-01 0.294D+00 0.963D-01-0.939D+00
 Coeff-Com:  0.240D-01 0.154D+01
 Coeff:      0.482D-05-0.449D-04 0.179D-03-0.318D-03 0.195D-03-0.566D-04
 Coeff:      0.267D-03-0.301D-03-0.401D-02-0.155D-02 0.119D-01 0.247D-02
 Coeff:     -0.153D-01-0.275D-01 0.171D-01 0.294D+00 0.963D-01-0.939D+00
 Coeff:      0.240D-01 0.154D+01
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=6.21D-08 MaxDP=7.36D-06 DE=-8.19D-11 OVMax= 6.02D-06

 Cycle  24  Pass 1  IDiag  1:
 RMSU=  3.78D-08    CP:  1.00D+00  2.69D+00  1.38D+00
 E= -2747.59065908787     Delta-E=       -0.000000000061 Rises=F Damp=F
 DIIS: error= 1.34D-08 at cycle  24 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.59065908787     IErMin=20 ErrMin= 1.34D-08
 ErrMax= 1.34D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.25D-13 BMatP= 1.18D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.809D-05 0.847D-04-0.992D-04-0.309D-05-0.494D-04 0.227D-03
 Coeff-Com:  0.307D-03-0.329D-02-0.440D-02 0.669D-02 0.739D-02-0.281D-02
 Coeff-Com: -0.219D-01-0.245D-01 0.154D+00 0.237D+00-0.227D+00-0.499D+00
 Coeff-Com:  0.331D+00 0.105D+01
 Coeff:     -0.809D-05 0.847D-04-0.992D-04-0.309D-05-0.494D-04 0.227D-03
 Coeff:      0.307D-03-0.329D-02-0.440D-02 0.669D-02 0.739D-02-0.281D-02
 Coeff:     -0.219D-01-0.245D-01 0.154D+00 0.237D+00-0.227D+00-0.499D+00
 Coeff:      0.331D+00 0.105D+01
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=2.96D-08 MaxDP=3.79D-06 DE=-6.09D-11 OVMax= 1.92D-06

 Cycle  25  Pass 1  IDiag  1:
 RMSU=  4.93D-09    CP:  1.00D+00  2.94D+00  1.41D+00  1.37D+00
 E= -2747.59065908782     Delta-E=        0.000000000052 Rises=F Damp=F
 DIIS: error= 4.20D-09 at cycle  25 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2747.59065908787     IErMin=20 ErrMin= 4.20D-09
 ErrMax= 4.20D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.89D-14 BMatP= 2.25D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.146D-04 0.382D-04-0.295D-04-0.516D-05 0.260D-04 0.141D-03
 Coeff-Com: -0.659D-03-0.150D-02 0.365D-03 0.241D-02 0.210D-02-0.171D-02
 Coeff-Com: -0.990D-02-0.590D-02 0.445D-01 0.927D-01-0.119D+00-0.188D+00
 Coeff-Com:  0.188D+00 0.996D+00
 Coeff:     -0.146D-04 0.382D-04-0.295D-04-0.516D-05 0.260D-04 0.141D-03
 Coeff:     -0.659D-03-0.150D-02 0.365D-03 0.241D-02 0.210D-02-0.171D-02
 Coeff:     -0.990D-02-0.590D-02 0.445D-01 0.927D-01-0.119D+00-0.188D+00
 Coeff:      0.188D+00 0.996D+00
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=1.68D-08 MaxDP=1.76D-06 DE= 5.18D-11 OVMax= 4.87D-07

 Cycle  26  Pass 1  IDiag  1:
 RMSU=  3.41D-09    CP:  1.00D+00  2.98D+00  1.51D+00  1.26D+00  1.30D+00
 E= -2747.59065908777     Delta-E=        0.000000000051 Rises=F Damp=F
 DIIS: error= 2.64D-09 at cycle  26 NSaved=  20.
 NSaved=20 IEnMin=18 EnMin= -2747.59065908787     IErMin=20 ErrMin= 2.64D-09
 ErrMax= 2.64D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.73D-14 BMatP= 4.89D-14
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.491D-04-0.402D-04-0.287D-04-0.198D-04 0.120D-03 0.463D-03
 Coeff-Com:  0.300D-04-0.116D-02-0.302D-03 0.132D-02 0.277D-02 0.508D-06
 Coeff-Com: -0.276D-01-0.214D-01 0.726D-01 0.386D-01-0.125D+00-0.114D+00
 Coeff-Com:  0.309D+00 0.865D+00
 Coeff:      0.491D-04-0.402D-04-0.287D-04-0.198D-04 0.120D-03 0.463D-03
 Coeff:      0.300D-04-0.116D-02-0.302D-03 0.132D-02 0.277D-02 0.508D-06
 Coeff:     -0.276D-01-0.214D-01 0.726D-01 0.386D-01-0.125D+00-0.114D+00
 Coeff:      0.309D+00 0.865D+00
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=3.70D-09 MaxDP=4.19D-07 DE= 5.09D-11 OVMax= 1.21D-07

 Error on total polarization charges =  0.01457
 SCF Done:  E(UBHandHLYP) =  -2747.59065909     A.U. after   26 cycles
            NFock= 26  Conv=0.37D-08     -V/T= 2.0031
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7529 S= 0.5015
 <L.S>= 0.000000000000E+00
 KE= 2.739157198084D+03 PE=-9.650791497533D+03 EE= 2.592339984304D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7529,   after     0.7500
 Leave Link  502 at Fri Jul  2 17:52:20 2021, MaxMem=  4294967296 cpu:      3730.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   383
 NBasis=   384 NAE=    71 NBE=    70 NFC=     0 NFV=     0
 NROrb=    383 NOA=    71 NOB=    70 NVA=   312 NVB=   313

 **** Warning!!: The largest alpha MO coefficient is  0.12601112D+03


 **** Warning!!: The largest beta MO coefficient is  0.11927599D+03

 Leave Link  801 at Fri Jul  2 17:52:20 2021, MaxMem=  4294967296 cpu:         0.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1101.exe)
 Using compressed storage, NAtomX=    28.
 Will process     29 centers per pass.
 Leave Link 1101 at Fri Jul  2 17:52:21 2021, MaxMem=  4294967296 cpu:        14.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Fri Jul  2 17:52:21 2021, MaxMem=  4294967296 cpu:         1.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    28.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966968.
 G2DrvN: will do    29 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     254
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Fri Jul  2 17:56:51 2021, MaxMem=  4294967296 cpu:      4266.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294966246 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 880000000 NMat=  87 IRICut=     217 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=   87 NMatS0=     87 NMatT0=    0 NMatD0=   87 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are    87 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
     84 vectors produced by pass  0 Test12= 5.06D-14 1.15D-09 XBig12= 1.16D+02 2.44D+00.
 AX will form    84 AO Fock derivatives at one time.
     84 vectors produced by pass  1 Test12= 5.06D-14 1.15D-09 XBig12= 1.11D+01 5.14D-01.
     84 vectors produced by pass  2 Test12= 5.06D-14 1.15D-09 XBig12= 2.60D-01 1.44D-01.
     84 vectors produced by pass  3 Test12= 5.06D-14 1.15D-09 XBig12= 3.15D-03 5.19D-03.
     84 vectors produced by pass  4 Test12= 5.06D-14 1.15D-09 XBig12= 3.82D-05 4.67D-04.
     84 vectors produced by pass  5 Test12= 5.06D-14 1.15D-09 XBig12= 3.60D-07 3.98D-05.
     81 vectors produced by pass  6 Test12= 5.06D-14 1.15D-09 XBig12= 3.55D-09 4.95D-06.
     31 vectors produced by pass  7 Test12= 5.06D-14 1.15D-09 XBig12= 3.50D-11 4.01D-07.
      3 vectors produced by pass  8 Test12= 5.06D-14 1.15D-09 XBig12= 2.77D-13 3.02D-08.
      3 vectors produced by pass  9 Test12= 5.06D-14 1.15D-09 XBig12= 5.27D-15 4.98D-09.
      2 vectors produced by pass 10 Test12= 5.06D-14 1.15D-09 XBig12= 1.41D-15 3.14D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 1.07D-14
 Solved reduced A of dimension   624 with    87 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      156.05 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Fri Jul  2 18:14:52 2021, MaxMem=  4294967296 cpu:     17238.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     254
 Leave Link  701 at Fri Jul  2 18:15:02 2021, MaxMem=  4294967296 cpu:       143.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Fri Jul  2 18:15:02 2021, MaxMem=  4294967296 cpu:         0.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Fri Jul  2 18:18:38 2021, MaxMem=  4294967296 cpu:      3452.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l716.exe)
 Dipole        = 1.87493026D+00-5.53585203D+00-2.82978019D+00
 Polarizability= 1.73974416D+02-8.75972390D+00 1.51644689D+02
                 3.83499174D+00 2.02594746D+00 1.42533437D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.001925506    0.000558542    0.001259595
      2        6          -0.001703752    0.001788414   -0.000954812
      3        6          -0.000294991    0.000097880   -0.000210675
      4        1           0.000164989    0.000190360    0.000137794
      5        1           0.000204287    0.000217865   -0.000544744
      6        1           0.000275862   -0.000208205    0.000398894
      7        7          -0.002039437    0.000558306    0.000555945
      8        1           0.000598105    0.000741465    0.000332216
      9        1           0.001538129    0.000652097   -0.000769216
     10        1          -0.000218579   -0.000487381   -0.000782236
     11        8           0.000485264    0.000082283   -0.000428565
     12        1          -0.000242755   -0.000365141    0.001052294
     13        8          -0.003194870   -0.002450409    0.000164420
     14       29           0.001851179   -0.000663571   -0.000704066
     15       17          -0.000813718    0.000682923    0.000180770
     16        6           0.000169142    0.000158335   -0.000192240
     17        6           0.000023916   -0.000206166    0.000178879
     18        6           0.000180652   -0.000100103   -0.000024058
     19        1          -0.000189280   -0.000205592   -0.000187080
     20        1          -0.000017091    0.000140627    0.000214545
     21        1           0.000022531   -0.000001235    0.000006038
     22        7          -0.000004136   -0.000812739    0.000447147
     23        1           0.000015285    0.000039476   -0.000027393
     24        1           0.000115759   -0.000014362    0.000620555
     25        1          -0.000051230    0.000196105   -0.000329376
     26        8           0.000048296   -0.000008761    0.000051547
     27        1           0.000077098    0.000099084   -0.000051909
     28        8           0.001073839   -0.000680098   -0.000394269
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.003194870 RMS     0.000776652
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Leave Link  716 at Fri Jul  2 18:18:39 2021, MaxMem=  4294967296 cpu:         6.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.004818104 RMS     0.000896454
 Search for a local minimum.
 Step number  11 out of a maximum of  162
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .89645D-03 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Second derivative matrix not updated -- analytic derivatives used.
 ITU=  0  0  0 -1  0  0  0  1  0  0  0
 Use linear search instead of GDIIS.
 Energy rises -- skip Quadratic/GDIIS search.
 Quintic linear search produced a step of -0.87382.
 Iteration  1 RMS(Cart)=  0.14583961 RMS(Int)=  0.00574742
 Iteration  2 RMS(Cart)=  0.01004036 RMS(Int)=  0.00017696
 Iteration  3 RMS(Cart)=  0.00003687 RMS(Int)=  0.00017553
 Iteration  4 RMS(Cart)=  0.00000001 RMS(Int)=  0.00017553
 ITry= 1 IFail=0 DXMaxC= 6.18D-01 DCOld= 1.00D+10 DXMaxT= 2.52D-01 DXLimC= 3.00D+00 Rises=T
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.87207  -0.00285  -0.00997   0.00000  -0.01028   2.86179
    R2        2.45985  -0.00059  -0.00024   0.00000  -0.00024   2.45961
    R3        2.30848  -0.00259  -0.00278   0.00000  -0.00289   2.30559
    R4        2.88325  -0.00050  -0.00098   0.00000  -0.00098   2.88227
    R5        2.78134  -0.00106  -0.00361   0.00000  -0.00375   2.77759
    R6        2.05676  -0.00043  -0.00067   0.00000  -0.00067   2.05609
    R7        2.04912  -0.00001   0.00037   0.00000   0.00037   2.04949
    R8        2.05050   0.00015   0.00128   0.00000   0.00128   2.05178
    R9        2.05174  -0.00005   0.00048   0.00000   0.00048   2.05222
   R10        1.90680   0.00024   0.00029   0.00000   0.00029   1.90709
   R11        1.91551  -0.00070  -0.00221   0.00000  -0.00221   1.91330
   R12        3.91843  -0.00106  -0.00690   0.00000  -0.00670   3.91173
   R13        1.81319   0.00037  -0.00027   0.00000  -0.00027   1.81292
   R14        3.79261   0.00154   0.01160   0.00000   0.01180   3.80441
   R15        4.29161   0.00054  -0.00578   0.00000  -0.00578   4.28583
   R16        3.84674   0.00169   0.00924   0.00000   0.00924   3.85598
   R17        2.86044   0.00014  -0.00045   0.00000  -0.00045   2.86000
   R18        2.47569   0.00007   0.00173   0.00000   0.00173   2.47742
   R19        2.29185  -0.00090  -0.00119   0.00000  -0.00119   2.29066
   R20        2.87453   0.00008   0.00066   0.00000   0.00066   2.87519
   R21        2.78461   0.00123  -0.00122   0.00000  -0.00122   2.78338
   R22        2.05552   0.00004  -0.00005   0.00000  -0.00005   2.05548
   R23        2.05287   0.00021   0.00012   0.00000   0.00012   2.05299
   R24        2.04932   0.00022   0.00058   0.00000   0.00058   2.04990
   R25        2.04708   0.00002   0.00002   0.00000   0.00002   2.04711
   R26        1.91074   0.00026  -0.00015   0.00000  -0.00015   1.91060
   R27        1.90894  -0.00014  -0.00013   0.00000  -0.00013   1.90881
   R28        1.81957  -0.00001  -0.00013   0.00000  -0.00013   1.81944
    A1        2.09964  -0.00136   0.00158   0.00000   0.00162   2.10126
    A2        2.11675   0.00047  -0.00351   0.00000  -0.00358   2.11317
    A3        2.06661   0.00089   0.00177   0.00000   0.00181   2.06842
    A4        1.97808  -0.00010   0.01149   0.00000   0.01155   1.98962
    A5        1.86869   0.00010  -0.00182   0.00000  -0.00193   1.86677
    A6        1.84693  -0.00009  -0.00717   0.00000  -0.00716   1.83977
    A7        1.97222   0.00008   0.00257   0.00000   0.00263   1.97484
    A8        1.90828   0.00024  -0.00387   0.00000  -0.00390   1.90438
    A9        1.88327  -0.00025  -0.00243   0.00000  -0.00241   1.88086
   A10        1.90150  -0.00017  -0.00323   0.00000  -0.00323   1.89827
   A11        1.95765  -0.00076   0.00014   0.00000   0.00014   1.95779
   A12        1.94128   0.00026   0.00226   0.00000   0.00226   1.94354
   A13        1.86584   0.00048  -0.00176   0.00000  -0.00175   1.86408
   A14        1.90208  -0.00018  -0.00184   0.00000  -0.00184   1.90024
   A15        1.89333   0.00039   0.00418   0.00000   0.00418   1.89751
   A16        1.90212   0.00104   0.00313   0.00000   0.00301   1.90513
   A17        1.91551  -0.00095   0.00132   0.00000   0.00129   1.91681
   A18        1.93797   0.00030   0.01392   0.00000   0.01431   1.95228
   A19        1.83670   0.00034   0.00930   0.00000   0.00932   1.84602
   A20        2.03642  -0.00155  -0.04657   0.00000  -0.04670   1.98972
   A21        1.82878   0.00075   0.02067   0.00000   0.02058   1.84936
   A22        1.99856  -0.00130  -0.00416   0.00000  -0.00416   1.99440
   A23        2.02320   0.00007   0.01227   0.00000   0.01279   2.03599
   A24        1.39218  -0.00111  -0.00704   0.00000  -0.00744   1.38474
   A25        1.71975  -0.00091  -0.03230   0.00000  -0.03320   1.68655
   A26        1.65278  -0.00053  -0.02531   0.00000  -0.02624   1.62653
   A27        1.61188   0.00179   0.00218   0.00000   0.00215   1.61403
   A28        1.98721  -0.00085  -0.00192   0.00000  -0.00192   1.98528
   A29        2.14792   0.00130   0.00139   0.00000   0.00139   2.14931
   A30        2.14731  -0.00044   0.00054   0.00000   0.00054   2.14785
   A31        1.98488  -0.00173   0.00217   0.00000   0.00217   1.98705
   A32        1.88591   0.00285   0.00143   0.00000   0.00143   1.88734
   A33        1.82940  -0.00010  -0.00172   0.00000  -0.00172   1.82768
   A34        1.97644  -0.00112  -0.00146   0.00000  -0.00146   1.97498
   A35        1.91206   0.00072  -0.00044   0.00000  -0.00044   1.91162
   A36        1.86584  -0.00049  -0.00012   0.00000  -0.00012   1.86573
   A37        1.94158  -0.00030  -0.00006   0.00000  -0.00006   1.94152
   A38        1.90999  -0.00007  -0.00100   0.00000  -0.00100   1.90900
   A39        1.92807   0.00008   0.00078   0.00000   0.00078   1.92885
   A40        1.89562   0.00021  -0.00045   0.00000  -0.00045   1.89517
   A41        1.89502   0.00005   0.00023   0.00000   0.00023   1.89525
   A42        1.89260   0.00004   0.00049   0.00000   0.00049   1.89310
   A43        1.94271   0.00482   0.01216   0.00000   0.01214   1.95485
   A44        1.94407  -0.00081   0.00097   0.00000   0.00100   1.94507
   A45        1.91174  -0.00187  -0.01107   0.00000  -0.01106   1.90068
   A46        1.90747  -0.00154   0.00194   0.00000   0.00196   1.90943
   A47        1.90574  -0.00170  -0.00316   0.00000  -0.00321   1.90253
   A48        1.84953   0.00084  -0.00178   0.00000  -0.00176   1.84777
   A49        1.92084   0.00015  -0.00046   0.00000  -0.00046   1.92038
   A50        3.33163   0.00087  -0.03012   0.00000  -0.03105   3.30058
   A51        3.26466   0.00125  -0.02313   0.00000  -0.02409   3.24056
   A52        3.52684   0.00043  -0.11026   0.00000  -0.11017   3.41667
   A53        3.35366  -0.00247  -0.12371   0.00000  -0.12362   3.23004
    D1       -0.83570   0.00032   0.03978   0.00000   0.03977  -0.79593
    D2       -3.02228   0.00021   0.02990   0.00000   0.02988  -2.99240
    D3        1.25529   0.00049   0.03681   0.00000   0.03682   1.29211
    D4        2.32707   0.00027   0.04695   0.00000   0.04696   2.37403
    D5        0.14049   0.00016   0.03707   0.00000   0.03707   0.17756
    D6       -1.86512   0.00045   0.04398   0.00000   0.04401  -1.82111
    D7       -0.02425   0.00065   0.03445   0.00000   0.03446   0.01021
    D8        3.09677   0.00069   0.02739   0.00000   0.02738   3.12415
    D9        0.16013   0.00010  -0.06678   0.00000  -0.06683   0.09331
   D10       -2.96067   0.00008  -0.05974   0.00000  -0.05976  -3.02044
   D11       -3.08490  -0.00007   0.00931   0.00000   0.00935  -3.07555
   D12        1.13612  -0.00009   0.01348   0.00000   0.01352   1.14964
   D13       -0.98788  -0.00024   0.00633   0.00000   0.00637  -0.98150
   D14       -0.95506   0.00005   0.01788   0.00000   0.01785  -0.93721
   D15       -3.01722   0.00003   0.02205   0.00000   0.02201  -2.99520
   D16        1.14197  -0.00011   0.01491   0.00000   0.01487   1.15684
   D17        1.14265  -0.00005   0.01380   0.00000   0.01380   1.15645
   D18       -0.91951  -0.00008   0.01796   0.00000   0.01796  -0.90154
   D19       -3.04351  -0.00022   0.01082   0.00000   0.01082  -3.03269
   D20       -2.61777   0.00047   0.05445   0.00000   0.05444  -2.56333
   D21        1.66252   0.00001   0.04084   0.00000   0.04089   1.70341
   D22       -0.35115  -0.00052   0.00625   0.00000   0.00627  -0.34488
   D23        1.47530   0.00047   0.03927   0.00000   0.03924   1.51454
   D24       -0.52759   0.00001   0.02565   0.00000   0.02568  -0.50190
   D25       -2.54126  -0.00052  -0.00893   0.00000  -0.00893  -2.55019
   D26       -0.63666   0.00030   0.04418   0.00000   0.04414  -0.59252
   D27       -2.63955  -0.00016   0.03056   0.00000   0.03059  -2.60896
   D28        1.62996  -0.00069  -0.00402   0.00000  -0.00403   1.62593
   D29        0.34903   0.00020  -0.02960   0.00000  -0.02970   0.31933
   D30       -2.54600  -0.00159  -0.16252   0.00000  -0.16238  -2.70838
   D31        2.54262   0.00062  -0.05120   0.00000  -0.05128   2.49134
   D32       -0.35241  -0.00116  -0.18411   0.00000  -0.18397  -0.53638
   D33       -1.71780   0.00073  -0.05115   0.00000  -0.05126  -1.76906
   D34        1.67035  -0.00106  -0.18407   0.00000  -0.18394   1.48641
   D35       -0.28607  -0.00020   0.05342   0.00000   0.05350  -0.23257
   D36       -3.00637   0.00025  -0.07634   0.00000  -0.07612  -3.08249
   D37        1.91483  -0.00010  -0.01107   0.00000  -0.01135   1.90348
   D38       -0.14525  -0.00088  -0.05303   0.00000  -0.05324  -0.19848
   D39       -2.24091   0.00086  -0.00668   0.00000  -0.00672  -2.24763
   D40        2.24187   0.00042  -0.07760   0.00000  -0.07745   2.16442
   D41        0.10824  -0.00044  -0.08957   0.00000  -0.08943   0.01882
   D42       -1.93210   0.00016  -0.08117   0.00000  -0.08107  -2.01317
   D43       -1.28497  -0.00001   0.03266   0.00000   0.03272  -1.25224
   D44        2.86459  -0.00087   0.02069   0.00000   0.02074   2.88533
   D45        0.82425  -0.00026   0.02908   0.00000   0.02910   0.85335
   D46       -0.68266  -0.00024  -0.00747   0.00000  -0.00747  -0.69013
   D47       -2.89275   0.00025  -0.00826   0.00000  -0.00826  -2.90102
   D48        1.40529  -0.00038  -0.00794   0.00000  -0.00794   1.39735
   D49        2.49933  -0.00043  -0.00772   0.00000  -0.00772   2.49161
   D50        0.28924   0.00006  -0.00852   0.00000  -0.00852   0.28072
   D51       -1.69590  -0.00057  -0.00820   0.00000  -0.00820  -1.70410
   D52       -3.08628  -0.00002   0.00080   0.00000   0.00080  -3.08548
   D53        0.01493   0.00022   0.00108   0.00000   0.00108   0.01600
   D54       -1.07689  -0.00068  -0.00291   0.00000  -0.00291  -1.07980
   D55        3.11159  -0.00070  -0.00166   0.00000  -0.00166   3.10993
   D56        1.02904  -0.00076  -0.00212   0.00000  -0.00212   1.02692
   D57        1.08489   0.00087  -0.00040   0.00000  -0.00040   1.08449
   D58       -1.00981   0.00085   0.00085   0.00000   0.00085  -1.00896
   D59       -3.09236   0.00080   0.00038   0.00000   0.00038  -3.09197
   D60       -3.11728   0.00003  -0.00180   0.00000  -0.00180  -3.11908
   D61        1.07120   0.00001  -0.00055   0.00000  -0.00055   1.07065
   D62       -1.01135  -0.00005  -0.00101   0.00000  -0.00101  -1.01236
   D63       -0.61644  -0.00141   0.00127   0.00000   0.00126  -0.61517
   D64        1.53820  -0.00024   0.01228   0.00000   0.01228   1.55048
   D65       -2.72917  -0.00103   0.00947   0.00000   0.00949  -2.71969
   D66       -2.83144  -0.00054  -0.00161   0.00000  -0.00162  -2.83306
   D67       -0.67680   0.00062   0.00939   0.00000   0.00939  -0.66741
   D68        1.33902  -0.00017   0.00659   0.00000   0.00660   1.34561
   D69        1.34436  -0.00043  -0.00009   0.00000  -0.00010   1.34426
   D70       -2.78419   0.00073   0.01091   0.00000   0.01091  -2.77327
   D71       -0.76837  -0.00005   0.00811   0.00000   0.00812  -0.76026
         Item               Value     Threshold  Converged?
 Maximum Force            0.004818     0.000450     NO 
 RMS     Force            0.000896     0.000300     NO 
 Maximum Displacement     0.617703     0.001800     NO 
 RMS     Displacement     0.147935     0.001200     NO 
 Predicted change in Energy=-2.167454D-04
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Fri Jul  2 18:18:39 2021, MaxMem=  4294967296 cpu:         0.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.350406   -0.762880   -0.742760
      2          6           0       -1.900855   -2.024781   -0.036429
      3          6           0       -3.021807   -2.763063    0.687963
      4          1           0       -2.597379   -3.609846    1.216220
      5          1           0       -3.761754   -3.160971    0.000201
      6          1           0       -3.522575   -2.117665    1.403549
      7          7           0       -0.790359   -1.647713    0.849595
      8          1           0       -1.498861   -2.666077   -0.818069
      9          1           0       -0.137528   -2.415135    0.907320
     10          1           0       -1.134737   -1.507997    1.791397
     11          8           0       -3.430828   -0.763768   -1.468553
     12          1           0       -3.887798   -1.606902   -1.494441
     13          8           0       -1.698032    0.265606   -0.670748
     14         29           0        0.069637    0.148743    0.285648
     15         17           0        0.476295    2.369636    0.071354
     16          6           0        2.471961   -0.596492   -1.201991
     17          6           0        2.986353   -0.078996    0.123948
     18          6           0        4.284067   -0.731204    0.577243
     19          1           0        4.156245   -1.799605    0.727036
     20          1           0        4.602377   -0.286398    1.514007
     21          1           0        5.063930   -0.576506   -0.158544
     22          7           0        1.902151   -0.196947    1.113915
     23          1           0        3.151190    0.983684   -0.039314
     24          1           0        1.944282   -1.107524    1.551277
     25          1           0        2.058232    0.472463    1.854069
     26          8           0        3.415228   -0.811034   -2.086819
     27          1           0        3.026389   -1.089708   -2.922368
     28          8           0        1.294004   -0.756120   -1.439229
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.514396   0.000000
     3  C    2.549212   1.525233   0.000000
     4  H    3.464652   2.136985   1.084544   0.000000
     5  H    2.880058   2.180645   1.085757   1.742401   0.000000
     6  H    2.795722   2.170746   1.085988   1.765697   1.764959
     7  N    2.398390   1.469837   2.499898   2.692526   3.441018
     8  H    2.086375   1.088036   2.144040   2.497153   2.456658
     9  H    3.217070   2.037734   2.913458   2.752021   3.809744
    10  H    2.907749   2.048158   2.520673   2.624484   3.583563
    11  O    1.301571   2.445802   2.969013   4.000350   2.830783
    12  H    1.908132   2.499673   2.617162   3.608968   2.159855
    13  O    1.220066   2.385240   3.573697   4.403248   4.055928
    14  Cu   2.783036   2.951404   4.265853   4.701694   5.071020
    15  Cl   4.297172   4.997336   6.241917   6.820000   6.968051
    16  C    4.847041   4.745532   6.200601   6.373873   6.846972
    17  C    5.449760   5.262756   6.604568   6.696119   7.419624
    18  C    6.764588   6.348480   7.583964   7.486599   8.424487
    19  H    6.750675   6.109177   7.242528   7.009116   8.066989
    20  H    7.325383   6.907812   8.058810   7.935394   8.972930
    21  H    7.439652   7.114818   8.418833   8.353848   9.197681
    22  N    4.674588   4.373457   5.568820   5.648373   6.488884
    23  H    5.814885   5.879969   7.257613   7.464779   8.060305
    24  H    4.881161   4.259959   5.305484   5.196206   6.259498
    25  H    5.263619   5.048226   6.134756   6.224693   7.107102
    26  O    5.920418   5.825635   7.276349   7.409106   7.834980
    27  H    5.810975   5.786255   7.239840   7.423326   7.675312
    28  O    3.710369   3.712745   5.213348   5.507996   5.780654
                    6          7          8          9         10
     6  H    0.000000
     7  N    2.827140   0.000000
     8  H    3.054793   2.078496   0.000000
     9  H    3.434134   1.009186   2.212050   0.000000
    10  H    2.494773   1.012476   2.878029   1.612116   0.000000
    11  O    3.176542   3.623154   2.788262   4.383789   4.056252
    12  H    2.965234   3.884623   2.699325   4.526171   4.287873
    13  O    3.648512   2.606933   2.942132   3.480207   3.086280
    14  Cu   4.392072   2.069997   3.406111   2.646293   2.542162
    15  Cl   6.156426   4.283593   5.481854   4.895881   4.537622
    16  C    6.710982   3.994597   4.494219   3.816555   4.774881
    17  C    6.939719   4.153431   5.262844   3.978674   4.669670
    18  C    7.971745   5.163717   6.255629   4.742898   5.607229
    19  H    7.715122   4.950453   5.926074   4.341413   5.404849
    20  H    8.329502   5.601449   6.951731   5.231281   5.872285
    21  H    8.862470   6.036268   6.918923   5.618877   6.564558
    22  N    5.762005   3.069886   4.625587   3.020485   3.376466
    23  H    7.499291   4.821848   5.962398   4.823251   5.284804
    24  H    5.561361   2.874443   4.460731   2.541350   3.114224
    25  H    6.169047   3.690337   5.444600   3.749122   3.757819
    26  O    7.875472   5.197069   5.403626   4.915291   6.019012
    27  H    7.915755   5.395057   5.233632   5.141365   6.301549
    28  O    5.756268   3.221525   3.440040   3.210593   4.111089
                   11         12         13         14         15
    11  O    0.000000
    12  H    0.959357   0.000000
    13  O    2.167645   2.996636   0.000000
    14  Cu   4.020342   4.681057   2.013207   0.000000
    15  Cl   5.239766   6.108181   3.115342   2.267964   0.000000
    16  C    5.911172   6.446161   4.291186   2.922260   3.794998
    17  C    6.647194   7.225485   4.763796   2.930058   3.506987
    18  C    7.981601   8.475736   6.191657   4.315177   4.936624
    19  H    7.966005   8.347378   6.363289   4.548763   5.599511
    20  H    8.582304   9.103712   6.691265   4.716349   5.114716
    21  H    8.597214   9.109323   6.833420   5.066187   5.457014
    22  N    5.952402   6.504998   4.044786   2.040499   3.115662
    23  H    6.958396   7.640411   4.942600   3.209158   3.014660
    24  H    6.174896   6.598404   4.482112   2.587338   4.054109
    25  H    6.534360   7.133831   4.530674   2.553282   3.046287
    26  O    6.874079   7.370109   5.413856   4.212214   4.838564
    27  H    6.626874   7.079015   5.406184   4.535141   5.237596
    28  O    4.724929   5.251471   3.253731   2.300663   3.566631
                   16         17         18         19         20
    16  C    0.000000
    17  C    1.513445   0.000000
    18  C    2.543138   1.521484   0.000000
    19  H    2.829388   2.166300   1.086396   0.000000
    20  H    3.465758   2.141685   1.084758   1.762995   0.000000
    21  H    2.794187   2.154911   1.083282   1.761849   1.759153
    22  N    2.418211   1.472902   2.499395   2.792692   2.731172
    23  H    2.076085   1.087711   2.145785   3.056816   2.476259
    24  H    2.849577   2.044762   2.562217   2.459905   2.782285
    25  H    3.263946   2.039322   2.834332   3.291527   2.676600
    26  O    1.310992   2.367975   2.803299   3.073135   3.827599
    27  H    1.873592   3.209857   3.735981   3.885701   4.776030
    28  O    1.212166   2.401263   3.606558   3.738180   4.459549
                   21         22         23         24         25
    21  H    0.000000
    22  N    3.429295   0.000000
    23  H    2.471231   2.069765   0.000000
    24  H    3.596898   1.011045   2.891325   0.000000
    25  H    3.766320   1.010098   2.245174   1.612770   0.000000
    26  O    2.547836   3.593217   2.735509   3.935395   4.361124
    27  H    3.471839   4.283983   3.553383   4.602692   5.117817
    28  O    3.985568   2.683480   2.904448   3.080499   3.597120
                   26         27         28
    26  O    0.000000
    27  H    0.962806   0.000000
    28  O    2.218553   2.304808   0.000000
 Stoichiometry    C6H14ClCuN2O4(1+,2)
 Framework group  C1[X(C6H14ClCuN2O4)]
 Deg. of freedom    78
 Full point group                 C1      NOp   1
 RotChk:  IX=0 Diff= 2.40D-01
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        2.636744    0.128328    0.623861
      2          6           0        2.481086   -1.170145   -0.139772
      3          6           0        3.741817   -1.611841   -0.875843
      4          1           0        3.517970   -2.507864   -1.444411
      5          1           0        4.546972   -1.866179   -0.193270
      6          1           0        4.092366   -0.842000   -1.556894
      7          7           0        1.320361   -1.009195   -1.027032
      8          1           0        2.225555   -1.917073    0.608977
      9          1           0        0.853277   -1.898309   -1.125862
     10          1           0        1.631349   -0.756896   -1.956946
     11          8           0        3.686161    0.334218    1.365763
     12          1           0        4.317693   -0.387954    1.364694
     13          8           0        1.774028    0.990092    0.583290
     14         29           0        0.081733    0.528039   -0.404458
     15         17           0       -0.806164    2.593667   -0.107008
     16          6           0       -2.106321   -0.790756    1.014277
     17          6           0       -2.713851   -0.342893   -0.297532
     18          6           0       -3.832847   -1.244747   -0.796952
     19          1           0       -3.471551   -2.251382   -0.987760
     20          1           0       -4.235541   -0.841225   -1.719832
     21          1           0       -4.632234   -1.297174   -0.067753
     22          7           0       -1.624136   -0.176775   -1.274449
     23          1           0       -3.110072    0.649442   -0.094074
     24          1           0       -1.461610   -1.054704   -1.748831
     25          1           0       -1.919383    0.472922   -1.989307
     26          8           0       -2.984568   -1.245370    1.874921
     27          1           0       -2.549095   -1.467131    2.704488
     28          8           0       -0.923685   -0.697168    1.263191
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.7752381      0.3296358      0.2930189
 Leave Link  202 at Fri Jul  2 18:18:39 2021, MaxMem=  4294967296 cpu:         0.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l301.exe)
 Standard basis: 6-31++G(d,p) (6D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   387 symmetry adapted cartesian basis functions of A   symmetry.
 There are   384 symmetry adapted basis functions of A   symmetry.
   384 basis functions,   669 primitive gaussians,   387 cartesian basis functions
    71 alpha electrons       70 beta electrons
       nuclear repulsion energy      1567.6898595780 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   28 NActive=   28 NUniq=   28 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   28.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      28
 GePol: Total number of spheres                      =      28
 GePol: Number of exposed spheres                    =      28 (100.00%)
 GePol: Number of points                             =    2153
 GePol: Average weight of points                     =       0.14
 GePol: Minimum weight of points                     =   0.47D-10
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     136
 GePol: Fraction of low-weight points (<1% of avg)   =       6.32%
 GePol: Cavity surface area                          =    293.947 Ang**2
 GePol: Cavity volume                                =    305.384 Ang**3
 Leave Link  301 at Fri Jul  2 18:18:39 2021, MaxMem=  4294967296 cpu:         0.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   384 RedAO= T EigKep=  1.82D-06  NBF=   384
 NBsUse=   383 1.00D-06 EigRej=  7.25D-07 NBFU=   383
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   382   383   383   383   383 MxSgAt=    28 MxSgA2=    28.
 Leave Link  302 at Fri Jul  2 18:18:40 2021, MaxMem=  4294967296 cpu:        16.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Fri Jul  2 18:18:41 2021, MaxMem=  4294967296 cpu:         1.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l401.exe)
 Lowest energy guess from the checkpoint file:  "/gpfs/scratch/acf6/Gau-24394.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999980   -0.006134    0.000155   -0.001208 Ang=  -0.72 deg.
 Guess basis will be translated and rotated to current coordinates.
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.997609    0.068556   -0.002679    0.008328 Ang=   7.93 deg.
 Guess basis will be translated and rotated to current coordinates.
 CkInt1:  FT= 1.26D-01
 Max alpha theta=  6.475 degrees.
 Max  beta theta=  6.457 degrees.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7530 S= 0.5015
 Leave Link  401 at Fri Jul  2 18:18:42 2021, MaxMem=  4294967296 cpu:        16.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=      476945 IEndB=      476945 NGot=  4294967296 MDV=  4294657148
 LenX=  4294657148 LenY=  4294506938
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 880000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    13906227.
 Iteration    1 A*A^-1 deviation from unit magnitude is 8.66D-15 for   2130.
 Iteration    1 A*A^-1 deviation from orthogonality  is 3.01D-15 for   1752    316.
 Iteration    1 A^-1*A deviation from unit magnitude is 8.66D-15 for   2130.
 Iteration    1 A^-1*A deviation from orthogonality  is 4.92D-10 for   1651   1586.
 Iteration    2 A*A^-1 deviation from unit magnitude is 3.66D-15 for    177.
 Iteration    2 A*A^-1 deviation from orthogonality  is 5.62D-15 for   1923     69.
 Iteration    2 A^-1*A deviation from unit magnitude is 1.11D-15 for   2042.
 Iteration    2 A^-1*A deviation from orthogonality  is 5.99D-16 for   2126   1960.
 E= -2747.59132430570    
 DIIS: error= 6.82D-04 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2747.59132430570     IErMin= 1 ErrMin= 6.82D-04
 ErrMax= 6.82D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.60D-04 BMatP= 8.60D-04
 IDIUse=3 WtCom= 9.93D-01 WtEn= 6.82D-03
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=   101.769 Goal=   None    Shift=    0.000
 Gap=   226.521 Goal=   None    Shift=    0.000
 RMSDP=1.15D-03 MaxDP=1.48D-01              OVMax= 1.09D-03

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  4.40D-04    CP:  1.01D+00
 E= -2747.59134504475     Delta-E=       -0.000020739048 Rises=F Damp=F
 DIIS: error= 8.24D-05 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -2747.59134504475     IErMin= 2 ErrMin= 8.24D-05
 ErrMax= 8.24D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.76D-05 BMatP= 8.60D-04
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.313D-01 0.969D+00
 Coeff:      0.313D-01 0.969D+00
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=4.62D-05 MaxDP=4.94D-03 DE=-2.07D-05 OVMax= 7.51D-04

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  4.61D-05    CP:  1.01D+00  9.95D-01
 E= -2747.59134491160     Delta-E=        0.000000133146 Rises=F Damp=F
 DIIS: error= 9.07D-05 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 2 EnMin= -2747.59134504475     IErMin= 2 ErrMin= 8.24D-05
 ErrMax= 9.07D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.02D-05 BMatP= 1.76D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.204D-02 0.518D+00 0.484D+00
 Coeff:     -0.204D-02 0.518D+00 0.484D+00
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=7.55D-05 MaxDP=1.02D-02 DE= 1.33D-07 OVMax= 3.94D-04

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  1.36D-05    CP:  1.01D+00  1.05D+00  4.07D-01
 E= -2747.59134826647     Delta-E=       -0.000003354866 Rises=F Damp=F
 DIIS: error= 9.08D-06 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2747.59134826647     IErMin= 4 ErrMin= 9.08D-06
 ErrMax= 9.08D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.53D-07 BMatP= 1.76D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.146D-02 0.217D+00 0.220D+00 0.564D+00
 Coeff:     -0.146D-02 0.217D+00 0.220D+00 0.564D+00
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=1.42D-05 MaxDP=1.89D-03 DE=-3.35D-06 OVMax= 3.41D-05

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  5.31D-06    CP:  1.01D+00  1.04D+00  5.64D-01  6.58D-01
 E= -2747.59134829438     Delta-E=       -0.000000027909 Rises=F Damp=F
 DIIS: error= 3.82D-06 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2747.59134829438     IErMin= 5 ErrMin= 3.82D-06
 ErrMax= 3.82D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.45D-08 BMatP= 2.53D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.251D-03-0.592D-02 0.474D-02 0.289D+00 0.713D+00
 Coeff:     -0.251D-03-0.592D-02 0.474D-02 0.289D+00 0.713D+00
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=1.07D-05 MaxDP=1.47D-03 DE=-2.79D-08 OVMax= 1.64D-05

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  1.06D-06    CP:  1.01D+00  1.05D+00  5.14D-01  8.54D-01  6.54D-01
 E= -2747.59134829962     Delta-E=       -0.000000005239 Rises=F Damp=F
 DIIS: error= 8.35D-07 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2747.59134829962     IErMin= 6 ErrMin= 8.35D-07
 ErrMax= 8.35D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.22D-09 BMatP= 4.45D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.361D-04-0.264D-01-0.211D-01 0.788D-01 0.331D+00 0.637D+00
 Coeff:      0.361D-04-0.264D-01-0.211D-01 0.788D-01 0.331D+00 0.637D+00
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=7.92D-07 MaxDP=9.09D-05 DE=-5.24D-09 OVMax= 8.79D-06

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  2.88D-07    CP:  1.01D+00  1.05D+00  5.25D-01  8.58D-01  7.40D-01
                    CP:  9.44D-01
 E= -2747.59134830078     Delta-E=       -0.000000001159 Rises=F Damp=F
 DIIS: error= 5.17D-07 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2747.59134830078     IErMin= 7 ErrMin= 5.17D-07
 ErrMax= 5.17D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.44D-10 BMatP= 4.22D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.251D-04-0.766D-02-0.646D-02 0.754D-02 0.591D-01 0.193D+00
 Coeff-Com:  0.755D+00
 Coeff:      0.251D-04-0.766D-02-0.646D-02 0.754D-02 0.591D-01 0.193D+00
 Coeff:      0.755D+00
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=3.65D-07 MaxDP=5.29D-05 DE=-1.16D-09 OVMax= 9.09D-06

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  1.50D-07    CP:  1.01D+00  1.05D+00  5.24D-01  8.67D-01  7.33D-01
                    CP:  1.04D+00  1.30D+00
 E= -2747.59134830109     Delta-E=       -0.000000000316 Rises=F Damp=F
 DIIS: error= 5.29D-07 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2747.59134830109     IErMin= 7 ErrMin= 5.17D-07
 ErrMax= 5.29D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.07D-10 BMatP= 4.44D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.142D-05 0.437D-02 0.336D-02-0.207D-01-0.738D-01-0.114D+00
 Coeff-Com:  0.315D+00 0.886D+00
 Coeff:      0.142D-05 0.437D-02 0.336D-02-0.207D-01-0.738D-01-0.114D+00
 Coeff:      0.315D+00 0.886D+00
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=4.67D-07 MaxDP=5.93D-05 DE=-3.16D-10 OVMax= 1.20D-05

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  9.18D-08    CP:  1.01D+00  1.05D+00  5.25D-01  8.71D-01  7.31D-01
                    CP:  1.16D+00  1.80D+00  1.80D+00
 E= -2747.59134830157     Delta-E=       -0.000000000477 Rises=F Damp=F
 DIIS: error= 4.21D-07 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2747.59134830157     IErMin= 9 ErrMin= 4.21D-07
 ErrMax= 4.21D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.04D-10 BMatP= 3.07D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.231D-04 0.664D-02 0.561D-02-0.433D-02-0.460D-01-0.164D+00
 Coeff-Com: -0.690D+00-0.456D-01 0.194D+01
 Coeff:     -0.231D-04 0.664D-02 0.561D-02-0.433D-02-0.460D-01-0.164D+00
 Coeff:     -0.690D+00-0.456D-01 0.194D+01
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=1.24D-06 MaxDP=1.44D-04 DE=-4.77D-10 OVMax= 2.84D-05

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  1.74D-07    CP:  1.01D+00  1.05D+00  5.25D-01  8.78D-01  7.18D-01
                    CP:  1.41D+00  2.87D+00  3.00D+00  3.00D+00
 E= -2747.59134830251     Delta-E=       -0.000000000938 Rises=F Damp=F
 DIIS: error= 3.10D-07 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2747.59134830251     IErMin=10 ErrMin= 3.10D-07
 ErrMax= 3.10D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.06D-10 BMatP= 2.04D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.117D-04-0.139D-02-0.919D-03 0.179D-01 0.547D-01 0.457D-01
 Coeff-Com: -0.626D+00-0.918D+00 0.719D+00 0.171D+01
 Coeff:     -0.117D-04-0.139D-02-0.919D-03 0.179D-01 0.547D-01 0.457D-01
 Coeff:     -0.626D+00-0.918D+00 0.719D+00 0.171D+01
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=1.72D-06 MaxDP=2.02D-04 DE=-9.38D-10 OVMax= 4.25D-05

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  5.48D-07    CP:  1.01D+00  1.05D+00  5.26D-01  8.89D-01  6.93D-01
                    CP:  1.76D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
 E= -2747.59134830317     Delta-E=       -0.000000000658 Rises=F Damp=F
 DIIS: error= 9.91D-08 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2747.59134830317     IErMin=11 ErrMin= 9.91D-08
 ErrMax= 9.91D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.68D-11 BMatP= 1.06D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.441D-05-0.364D-02-0.298D-02 0.949D-02 0.484D-01 0.890D-01
 Coeff-Com: -0.304D-01-0.401D+00-0.440D+00 0.828D+00 0.903D+00
 Coeff:      0.441D-05-0.364D-02-0.298D-02 0.949D-02 0.484D-01 0.890D-01
 Coeff:     -0.304D-01-0.401D+00-0.440D+00 0.828D+00 0.903D+00
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=7.33D-07 MaxDP=9.92D-05 DE=-6.58D-10 OVMax= 1.78D-05

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  1.64D-07    CP:  1.01D+00  1.05D+00  5.25D-01  8.95D-01  6.88D-01
                    CP:  1.88D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.47D+00
 E= -2747.59134830332     Delta-E=       -0.000000000153 Rises=F Damp=F
 DIIS: error= 1.71D-08 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2747.59134830332     IErMin=12 ErrMin= 1.71D-08
 ErrMax= 1.71D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.65D-12 BMatP= 2.68D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.201D-05-0.754D-03-0.623D-03 0.328D-03 0.744D-02 0.165D-01
 Coeff-Com:  0.464D-01-0.496D-02-0.181D+00 0.532D-01 0.218D+00 0.846D+00
 Coeff:      0.201D-05-0.754D-03-0.623D-03 0.328D-03 0.744D-02 0.165D-01
 Coeff:      0.464D-01-0.496D-02-0.181D+00 0.532D-01 0.218D+00 0.846D+00
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=7.67D-08 MaxDP=9.35D-06 DE=-1.53D-10 OVMax= 1.76D-06

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  2.47D-08    CP:  1.01D+00  1.05D+00  5.25D-01  8.95D-01  6.88D-01
                    CP:  1.89D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.51D+00  1.12D+00
 E= -2747.59134830332     Delta-E=       -0.000000000005 Rises=F Damp=F
 DIIS: error= 1.08D-08 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2747.59134830332     IErMin=13 ErrMin= 1.08D-08
 ErrMax= 1.08D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.81D-13 BMatP= 1.65D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.317D-07 0.411D-03 0.339D-03-0.168D-02-0.631D-02-0.106D-01
 Coeff-Com:  0.207D-01 0.779D-01 0.137D-01-0.137D+00-0.910D-01 0.353D+00
 Coeff-Com:  0.780D+00
 Coeff:     -0.317D-07 0.411D-03 0.339D-03-0.168D-02-0.631D-02-0.106D-01
 Coeff:      0.207D-01 0.779D-01 0.137D-01-0.137D+00-0.910D-01 0.353D+00
 Coeff:      0.780D+00
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=2.18D-08 MaxDP=3.08D-06 DE=-4.55D-12 OVMax= 4.73D-07

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  7.01D-09    CP:  1.01D+00  1.05D+00  5.25D-01  8.95D-01  6.87D-01
                    CP:  1.89D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.51D+00  1.17D+00  1.38D+00
 E= -2747.59134830324     Delta-E=        0.000000000084 Rises=F Damp=F
 DIIS: error= 7.44D-09 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=13 EnMin= -2747.59134830332     IErMin=14 ErrMin= 7.44D-09
 ErrMax= 7.44D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.16D-13 BMatP= 4.81D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.357D-06 0.312D-03 0.258D-03-0.772D-03-0.412D-02-0.736D-02
 Coeff-Com:  0.144D-02 0.369D-01 0.355D-01-0.706D-01-0.777D-01 0.115D-01
 Coeff-Com:  0.329D+00 0.746D+00
 Coeff:     -0.357D-06 0.312D-03 0.258D-03-0.772D-03-0.412D-02-0.736D-02
 Coeff:      0.144D-02 0.369D-01 0.355D-01-0.706D-01-0.777D-01 0.115D-01
 Coeff:      0.329D+00 0.746D+00
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=7.77D-09 MaxDP=9.57D-07 DE= 8.37D-11 OVMax= 1.49D-07

 Error on total polarization charges =  0.01452
 SCF Done:  E(UBHandHLYP) =  -2747.59134830     A.U. after   14 cycles
            NFock= 14  Conv=0.78D-08     -V/T= 2.0031
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7530 S= 0.5015
 <L.S>= 0.000000000000E+00
 KE= 2.739172409216D+03 PE=-9.642743107428D+03 EE= 2.588289490330D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7530,   after     0.7500
 Leave Link  502 at Fri Jul  2 18:20:49 2021, MaxMem=  4294967296 cpu:      2016.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   383
 NBasis=   384 NAE=    71 NBE=    70 NFC=     0 NFV=     0
 NROrb=    383 NOA=    71 NOB=    70 NVA=   312 NVB=   313

 **** Warning!!: The largest alpha MO coefficient is  0.10993687D+03


 **** Warning!!: The largest beta MO coefficient is  0.11463402D+03

 Leave Link  801 at Fri Jul  2 18:20:49 2021, MaxMem=  4294967296 cpu:         0.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1101.exe)
 Using compressed storage, NAtomX=    28.
 Will process     29 centers per pass.
 Leave Link 1101 at Fri Jul  2 18:20:51 2021, MaxMem=  4294967296 cpu:        24.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Fri Jul  2 18:20:51 2021, MaxMem=  4294967296 cpu:         1.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    28.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966968.
 G2DrvN: will do    29 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     248
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Fri Jul  2 18:25:19 2021, MaxMem=  4294967296 cpu:      4237.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294966246 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 880000000 NMat=  87 IRICut=     217 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=   87 NMatS0=     87 NMatT0=    0 NMatD0=   87 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are    87 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
     84 vectors produced by pass  0 Test12= 5.06D-14 1.15D-09 XBig12= 1.17D+02 2.52D+00.
 AX will form    84 AO Fock derivatives at one time.
     84 vectors produced by pass  1 Test12= 5.06D-14 1.15D-09 XBig12= 1.12D+01 4.81D-01.
     84 vectors produced by pass  2 Test12= 5.06D-14 1.15D-09 XBig12= 2.52D-01 1.40D-01.
     84 vectors produced by pass  3 Test12= 5.06D-14 1.15D-09 XBig12= 3.22D-03 4.75D-03.
     84 vectors produced by pass  4 Test12= 5.06D-14 1.15D-09 XBig12= 3.79D-05 5.24D-04.
     84 vectors produced by pass  5 Test12= 5.06D-14 1.15D-09 XBig12= 3.48D-07 4.11D-05.
     80 vectors produced by pass  6 Test12= 5.06D-14 1.15D-09 XBig12= 3.83D-09 4.52D-06.
     28 vectors produced by pass  7 Test12= 5.06D-14 1.15D-09 XBig12= 3.77D-11 4.42D-07.
      3 vectors produced by pass  8 Test12= 5.06D-14 1.15D-09 XBig12= 3.17D-13 2.60D-08.
      3 vectors produced by pass  9 Test12= 5.06D-14 1.15D-09 XBig12= 4.00D-15 3.03D-09.
      1 vectors produced by pass 10 Test12= 5.06D-14 1.15D-09 XBig12= 6.83D-16 2.04D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 9.41D-15
 Solved reduced A of dimension   619 with    87 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      155.82 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Fri Jul  2 18:43:09 2021, MaxMem=  4294967296 cpu:     17083.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     248
 Leave Link  701 at Fri Jul  2 18:43:19 2021, MaxMem=  4294967296 cpu:       146.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Fri Jul  2 18:43:19 2021, MaxMem=  4294967296 cpu:         0.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Fri Jul  2 18:46:53 2021, MaxMem=  4294967296 cpu:      3417.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l716.exe)
 Dipole        = 1.75681439D+00-5.92561902D+00-2.08741764D+00
 Polarizability= 1.74860230D+02-7.82300200D+00 1.52997403D+02
                 5.31102920D+00 2.08642939D+00 1.39590580D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000301527    0.000187235    0.000341133
      2        6          -0.001018968   -0.000339226   -0.000631344
      3        6          -0.000187112    0.000084162    0.000192757
      4        1          -0.000025734    0.000151229    0.000058385
      5        1           0.000370356    0.000560382   -0.000147362
      6        1           0.000210859   -0.000093611    0.000192584
      7        7          -0.000050676    0.000151828    0.001160774
      8        1           0.000488580    0.000337943    0.000119807
      9        1           0.000528302    0.000019201   -0.000126070
     10        1          -0.000157669   -0.000313964    0.000117369
     11        8           0.000184415    0.000242590   -0.000238183
     12        1          -0.000257799   -0.000543844    0.000345483
     13        8          -0.000714020    0.000069637   -0.000762525
     14       29           0.000502790   -0.001021077   -0.000830011
     15       17          -0.000300296    0.000706605    0.000447189
     16        6           0.000293228   -0.000009537   -0.000000851
     17        6          -0.000018492   -0.000023411    0.000188622
     18        6           0.000065737   -0.000052783   -0.000004835
     19        1          -0.000081794   -0.000179251   -0.000187279
     20        1           0.000013611    0.000095807   -0.000026967
     21        1           0.000018741    0.000001130    0.000019977
     22        7          -0.000023332   -0.000036667    0.000055525
     23        1           0.000028423    0.000033476   -0.000020853
     24        1          -0.000072652   -0.000002091    0.000328060
     25        1           0.000014827    0.000156020   -0.000189206
     26        8          -0.000124031   -0.000066952    0.000148012
     27        1           0.000069653    0.000119557   -0.000062084
     28        8          -0.000058473   -0.000234388   -0.000488110
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.001160774 RMS     0.000343200
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Leave Link  716 at Fri Jul  2 18:46:54 2021, MaxMem=  4294967296 cpu:         4.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.001182552 RMS     0.000322354
 Search for a local minimum.
 Step number  12 out of a maximum of  162
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .32235D-03 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Second derivative matrix not updated -- analytic derivatives used.
 ITU=  0  0  0  0 -1  0  0  0  1  0  0  0
     Eigenvalues ---    0.00009   0.00125   0.00209   0.00246   0.00272
     Eigenvalues ---    0.00291   0.00400   0.01148   0.01323   0.01641
     Eigenvalues ---    0.01951   0.02167   0.02940   0.03087   0.03705
     Eigenvalues ---    0.03859   0.04010   0.04145   0.04520   0.04660
     Eigenvalues ---    0.04722   0.04742   0.04841   0.04906   0.05020
     Eigenvalues ---    0.05355   0.05491   0.05772   0.05814   0.05931
     Eigenvalues ---    0.06104   0.07231   0.08835   0.09439   0.09561
     Eigenvalues ---    0.10761   0.11980   0.13066   0.13370   0.13844
     Eigenvalues ---    0.13988   0.14219   0.15703   0.15987   0.16401
     Eigenvalues ---    0.17020   0.17952   0.18116   0.20089   0.21385
     Eigenvalues ---    0.24597   0.24711   0.25998   0.29615   0.30465
     Eigenvalues ---    0.31772   0.34017   0.34352   0.35994   0.36051
     Eigenvalues ---    0.36060   0.36172   0.36222   0.36335   0.36717
     Eigenvalues ---    0.36930   0.37263   0.46918   0.47369   0.47853
     Eigenvalues ---    0.48197   0.49552   0.51259   0.55241   0.56165
     Eigenvalues ---    0.71872   0.82921   0.89795
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    12   11
 RFO step:  Lambda=-6.65476136D-05.
 NNeg= 0 NP= 2 Switch=  2.50D-03 Rises=F DC=  6.89D-04 SmlDif=  1.00D-05
 RMS Error=  0.3750775602D-02 NUsed= 2 EDIIS=F
 DidBck=F Rises=F RFO-DIIS coefs:    0.81419    0.18581
 Iteration  1 RMS(Cart)=  0.05376224 RMS(Int)=  0.00101493
 Iteration  2 RMS(Cart)=  0.00177177 RMS(Int)=  0.00009305
 Iteration  3 RMS(Cart)=  0.00000153 RMS(Int)=  0.00009305
 Iteration  4 RMS(Cart)=  0.00000000 RMS(Int)=  0.00009305
 ITry= 1 IFail=0 DXMaxC= 2.15D-01 DCOld= 1.00D+10 DXMaxT= 2.52D-01 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.86179  -0.00026   0.00191  -0.00176   0.00002   2.86181
    R2        2.45961   0.00001   0.00004   0.00069   0.00073   2.46034
    R3        2.30559  -0.00029   0.00054  -0.00122  -0.00070   2.30489
    R4        2.88227  -0.00050   0.00018  -0.00251  -0.00233   2.87995
    R5        2.77759   0.00019   0.00070   0.00086   0.00146   2.77905
    R6        2.05609  -0.00010   0.00012  -0.00007   0.00005   2.05614
    R7        2.04949  -0.00011  -0.00007  -0.00043  -0.00050   2.04899
    R8        2.05178  -0.00034  -0.00024  -0.00065  -0.00089   2.05090
    R9        2.05222  -0.00004  -0.00009  -0.00026  -0.00035   2.05187
   R10        1.90709   0.00032  -0.00005   0.00041   0.00035   1.90744
   R11        1.91330   0.00011   0.00041  -0.00067  -0.00026   1.91304
   R12        3.91173  -0.00011   0.00124  -0.00103   0.00028   3.91201
   R13        1.81292   0.00057   0.00005   0.00051   0.00056   1.81348
   R14        3.80441   0.00067  -0.00219   0.00614   0.00407   3.80849
   R15        4.28583   0.00059   0.00107   0.00709   0.00816   4.29399
   R16        3.85598   0.00013  -0.00172   0.00096  -0.00076   3.85523
   R17        2.86000   0.00030   0.00008   0.00000   0.00008   2.86008
   R18        2.47742  -0.00012  -0.00032  -0.00068  -0.00100   2.47641
   R19        2.29066   0.00018   0.00022   0.00058   0.00080   2.29147
   R20        2.87519   0.00004  -0.00012   0.00159   0.00146   2.87665
   R21        2.78338   0.00036   0.00023   0.00004   0.00027   2.78365
   R22        2.05548   0.00003   0.00001   0.00017   0.00018   2.05566
   R23        2.05299   0.00017  -0.00002   0.00053   0.00051   2.05350
   R24        2.04990   0.00003  -0.00011  -0.00007  -0.00017   2.04972
   R25        2.04711  -0.00001   0.00000  -0.00013  -0.00013   2.04697
   R26        1.91060   0.00016   0.00003  -0.00001   0.00002   1.91061
   R27        1.90881  -0.00003   0.00002  -0.00013  -0.00010   1.90870
   R28        1.81944  -0.00002   0.00003   0.00003   0.00005   1.81949
    A1        2.10126  -0.00068  -0.00030  -0.00424  -0.00452   2.09673
    A2        2.11317   0.00027   0.00066   0.00348   0.00409   2.11726
    A3        2.06842   0.00041  -0.00034   0.00059   0.00027   2.06869
    A4        1.98962  -0.00035  -0.00215   0.00140  -0.00066   1.98896
    A5        1.86677   0.00051   0.00036   0.00452   0.00479   1.87156
    A6        1.83977  -0.00017   0.00133  -0.00532  -0.00400   1.83578
    A7        1.97484  -0.00023  -0.00049  -0.00178  -0.00225   1.97260
    A8        1.90438   0.00047   0.00072   0.00436   0.00506   1.90944
    A9        1.88086  -0.00023   0.00045  -0.00380  -0.00332   1.87754
   A10        1.89827   0.00013   0.00060   0.00057   0.00117   1.89944
   A11        1.95779  -0.00076  -0.00003  -0.00174  -0.00177   1.95602
   A12        1.94354   0.00010  -0.00042  -0.00155  -0.00197   1.94157
   A13        1.86408   0.00037   0.00033   0.00247   0.00280   1.86688
   A14        1.90024  -0.00012   0.00034  -0.00025   0.00009   1.90033
   A15        1.89751   0.00030  -0.00078   0.00070  -0.00008   1.89743
   A16        1.90513   0.00042  -0.00056   0.00191   0.00133   1.90646
   A17        1.91681  -0.00003  -0.00024   0.00130   0.00109   1.91789
   A18        1.95228  -0.00063  -0.00266   0.00125  -0.00129   1.95099
   A19        1.84602  -0.00008  -0.00173   0.00253   0.00079   1.84681
   A20        1.98972  -0.00007   0.00868  -0.01730  -0.00865   1.98107
   A21        1.84936   0.00042  -0.00382   0.01111   0.00725   1.85661
   A22        1.99440  -0.00041   0.00077  -0.00350  -0.00273   1.99167
   A23        2.03599  -0.00060  -0.00238  -0.00135  -0.00353   2.03246
   A24        1.38474   0.00041   0.00138   0.00511   0.00624   1.39098
   A25        1.68655  -0.00065   0.00617  -0.00516   0.00065   1.68720
   A26        1.62653  -0.00025   0.00488   0.00398   0.00844   1.63497
   A27        1.61403   0.00052  -0.00040   0.00173   0.00129   1.61533
   A28        1.98528  -0.00060   0.00036  -0.00293  -0.00258   1.98271
   A29        2.14931   0.00087  -0.00026   0.00316   0.00291   2.15222
   A30        2.14785  -0.00027  -0.00010  -0.00021  -0.00031   2.14754
   A31        1.98705  -0.00069  -0.00040  -0.00609  -0.00650   1.98056
   A32        1.88734   0.00109  -0.00027   0.00576   0.00549   1.89283
   A33        1.82768  -0.00012   0.00032   0.00025   0.00055   1.82824
   A34        1.97498  -0.00035   0.00027  -0.00074  -0.00046   1.97452
   A35        1.91162   0.00031   0.00008  -0.00026  -0.00018   1.91144
   A36        1.86573  -0.00022   0.00002   0.00159   0.00161   1.86733
   A37        1.94152  -0.00016   0.00001  -0.00170  -0.00169   1.93983
   A38        1.90900  -0.00001   0.00018   0.00050   0.00069   1.90968
   A39        1.92885   0.00006  -0.00015   0.00009  -0.00005   1.92880
   A40        1.89517   0.00015   0.00008   0.00163   0.00171   1.89688
   A41        1.89525   0.00000  -0.00004  -0.00087  -0.00091   1.89434
   A42        1.89310  -0.00002  -0.00009   0.00042   0.00033   1.89342
   A43        1.95485   0.00118  -0.00226   0.00618   0.00390   1.95874
   A44        1.94507  -0.00042  -0.00019   0.00247   0.00230   1.94737
   A45        1.90068  -0.00032   0.00205  -0.01041  -0.00834   1.89234
   A46        1.90943  -0.00021  -0.00036   0.00242   0.00206   1.91149
   A47        1.90253  -0.00048   0.00060  -0.00164  -0.00107   1.90147
   A48        1.84777   0.00019   0.00033   0.00044   0.00077   1.84854
   A49        1.92038   0.00015   0.00009   0.00180   0.00189   1.92227
   A50        3.30058  -0.00013   0.00577  -0.00343   0.00194   3.30252
   A51        3.24056   0.00027   0.00448   0.00571   0.00973   3.25030
   A52        3.41667   0.00076   0.02047   0.06591   0.08649   3.50316
   A53        3.23004  -0.00027   0.02297  -0.00694   0.01594   3.24597
    D1       -0.79593  -0.00004  -0.00739   0.00314  -0.00426  -0.80019
    D2       -2.99240   0.00011  -0.00555   0.00099  -0.00457  -2.99698
    D3        1.29211   0.00022  -0.00684   0.00576  -0.00107   1.29104
    D4        2.37403  -0.00007  -0.00873   0.01046   0.00178   2.37581
    D5        0.17756   0.00008  -0.00689   0.00831   0.00147   0.17903
    D6       -1.82111   0.00019  -0.00818   0.01309   0.00498  -1.81614
    D7        0.01021   0.00020  -0.00640   0.02649   0.02011   0.03032
    D8        3.12415   0.00023  -0.00509   0.01940   0.01429   3.13845
    D9        0.09331   0.00005   0.01242  -0.03560  -0.02328   0.07003
   D10       -3.02044   0.00004   0.01110  -0.02833  -0.01726  -3.03769
   D11       -3.07555  -0.00018  -0.00174  -0.03540  -0.03711  -3.11266
   D12        1.14964  -0.00027  -0.00251  -0.03777  -0.04025   1.10939
   D13       -0.98150  -0.00019  -0.00118  -0.03630  -0.03746  -1.01896
   D14       -0.93721   0.00004  -0.00332  -0.02961  -0.03296  -0.97017
   D15       -2.99520  -0.00004  -0.00409  -0.03199  -0.03611  -3.03131
   D16        1.15684   0.00004  -0.00276  -0.03051  -0.03331   1.12353
   D17        1.15645  -0.00007  -0.00256  -0.03255  -0.03511   1.12134
   D18       -0.90154  -0.00015  -0.00334  -0.03493  -0.03826  -0.93980
   D19       -3.03269  -0.00007  -0.00201  -0.03345  -0.03546  -3.06815
   D20       -2.56333   0.00016  -0.01012   0.04165   0.03156  -2.53177
   D21        1.70341   0.00003  -0.00760   0.03680   0.02925   1.73266
   D22       -0.34488  -0.00009  -0.00117   0.02143   0.02035  -0.32452
   D23        1.51454   0.00038  -0.00729   0.03766   0.03036   1.54490
   D24       -0.50190   0.00025  -0.00477   0.03281   0.02804  -0.47386
   D25       -2.55019   0.00014   0.00166   0.01744   0.01915  -2.53104
   D26       -0.59252   0.00010  -0.00820   0.03592   0.02770  -0.56482
   D27       -2.60896  -0.00003  -0.00568   0.03107   0.02538  -2.58358
   D28        1.62593  -0.00015   0.00075   0.01570   0.01649   1.64242
   D29        0.31933   0.00004   0.00552  -0.03037  -0.02501   0.29433
   D30       -2.70838  -0.00010   0.03017  -0.03092  -0.00068  -2.70906
   D31        2.49134   0.00003   0.00953  -0.04047  -0.03105   2.46029
   D32       -0.53638  -0.00011   0.03418  -0.04102  -0.00671  -0.54309
   D33       -1.76906   0.00016   0.00952  -0.03958  -0.03015  -1.79920
   D34        1.48641   0.00002   0.03418  -0.04014  -0.00581   1.48059
   D35       -0.23257  -0.00011  -0.00994   0.03652   0.02671  -0.20586
   D36       -3.08249   0.00060   0.01414   0.10171   0.11601  -2.96648
   D37        1.90348   0.00016   0.00211   0.04109   0.04289   1.94637
   D38       -0.19848  -0.00005   0.00989   0.03221   0.04187  -0.15661
   D39       -2.24763   0.00027   0.00125   0.03643   0.03753  -2.21009
   D40        2.16442   0.00039   0.01439   0.00637   0.02094   2.18536
   D41        0.01882   0.00011   0.01662  -0.00312   0.01366   0.03248
   D42       -2.01317   0.00032   0.01506   0.00126   0.01647  -1.99671
   D43       -1.25224  -0.00037  -0.00608  -0.05955  -0.06555  -1.31780
   D44        2.88533  -0.00065  -0.00385  -0.06903  -0.07283   2.81251
   D45        0.85335  -0.00044  -0.00541  -0.06466  -0.07002   0.78332
   D46       -0.69013  -0.00008   0.00139  -0.02945  -0.02806  -0.71819
   D47       -2.90102   0.00001   0.00154  -0.02856  -0.02702  -2.92804
   D48        1.39735  -0.00015   0.00147  -0.03297  -0.03150   1.36585
   D49        2.49161   0.00000   0.00144  -0.03009  -0.02866   2.46295
   D50        0.28072   0.00010   0.00158  -0.02920  -0.02761   0.25310
   D51       -1.70410  -0.00007   0.00152  -0.03361  -0.03209  -1.73619
   D52       -3.08548   0.00016  -0.00015   0.00396   0.00382  -3.08167
   D53        0.01600   0.00011  -0.00020   0.00469   0.00449   0.02050
   D54       -1.07980  -0.00025   0.00054   0.01823   0.01877  -1.06103
   D55        3.10993  -0.00033   0.00031   0.01695   0.01726   3.12719
   D56        1.02692  -0.00033   0.00039   0.01606   0.01646   1.04337
   D57        1.08449   0.00039   0.00007   0.02052   0.02060   1.10509
   D58       -1.00896   0.00032  -0.00016   0.01924   0.01908  -0.98988
   D59       -3.09197   0.00032  -0.00007   0.01835   0.01828  -3.07369
   D60       -3.11908   0.00011   0.00033   0.02188   0.02221  -3.09687
   D61        1.07065   0.00003   0.00010   0.02060   0.02070   1.09135
   D62       -1.01236   0.00003   0.00019   0.01971   0.01990  -0.99247
   D63       -0.61517  -0.00016  -0.00023   0.04574   0.04549  -0.56968
   D64        1.55048  -0.00003  -0.00228   0.05499   0.05271   1.60320
   D65       -2.71969  -0.00019  -0.00176   0.05594   0.05418  -2.66551
   D66       -2.83306   0.00014   0.00030   0.04976   0.05005  -2.78301
   D67       -0.66741   0.00027  -0.00175   0.05901   0.05727  -0.61013
   D68        1.34561   0.00011  -0.00123   0.05996   0.05874   1.40435
   D69        1.34426   0.00010   0.00002   0.04945   0.04946   1.39372
   D70       -2.77327   0.00023  -0.00203   0.05871   0.05669  -2.71659
   D71       -0.76026   0.00007  -0.00151   0.05965   0.05815  -0.70210
         Item               Value     Threshold  Converged?
 Maximum Force            0.001183     0.000450     NO 
 RMS     Force            0.000322     0.000300     NO 
 Maximum Displacement     0.214606     0.001800     NO 
 RMS     Displacement     0.053596     0.001200     NO 
 Predicted change in Energy=-2.407151D-04
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Fri Jul  2 18:46:55 2021, MaxMem=  4294967296 cpu:        16.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.328750   -0.807575   -0.786224
      2          6           0       -1.901771   -2.041697   -0.019373
      3          6           0       -3.038606   -2.732206    0.724525
      4          1           0       -2.637655   -3.582273    1.265160
      5          1           0       -3.795307   -3.115709    0.047634
      6          1           0       -3.512880   -2.058153    1.431412
      7          7           0       -0.794376   -1.644798    0.863143
      8          1           0       -1.497606   -2.717892   -0.769901
      9          1           0       -0.138284   -2.408267    0.937264
     10          1           0       -1.141094   -1.486949    1.801064
     11          8           0       -3.400381   -0.835392   -1.525093
     12          1           0       -3.870508   -1.671700   -1.502623
     13          8           0       -1.667121    0.216684   -0.757969
     14         29           0        0.073368    0.133486    0.254685
     15         17           0        0.406072    2.379173    0.157355
     16          6           0        2.489258   -0.548075   -1.221618
     17          6           0        2.996401   -0.077193    0.124385
     18          6           0        4.271953   -0.777861    0.570818
     19          1           0        4.116905   -1.848878    0.669436
     20          1           0        4.583545   -0.381983    1.531386
     21          1           0        5.067755   -0.609521   -0.144517
     22          7           0        1.900424   -0.192374    1.101845
     23          1           0        3.192658    0.984354   -0.009504
     24          1           0        1.944743   -1.095481    1.554242
     25          1           0        2.039757    0.490654    1.832765
     26          8           0        3.439187   -0.729929   -2.105853
     27          1           0        3.058623   -0.976143   -2.955323
     28          8           0        1.313110   -0.701502   -1.473639
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.514407   0.000000
     3  C    2.547640   1.524002   0.000000
     4  H    3.464470   2.136569   1.084279   0.000000
     5  H    2.858950   2.177951   1.085289   1.743620   0.000000
     6  H    2.807850   2.168115   1.085805   1.765390   1.764379
     7  N    2.403259   1.470607   2.497647   2.704275   3.440090
     8  H    2.083357   1.088063   2.146671   2.487637   2.471042
     9  H    3.214151   2.039464   2.926100   2.780766   3.829586
    10  H    2.926796   2.049479   2.512002   2.630070   3.573824
    11  O    1.301958   2.442989   2.964721   3.989063   2.798086
    12  H    1.907081   2.492559   2.603252   3.582016   2.119932
    13  O    1.219696   2.387650   3.574174   4.412150   4.035222
    14  Cu   2.781951   2.950882   4.256445   4.709307   5.056360
    15  Cl   4.304062   4.990137   6.189805   6.784567   6.917901
    16  C    4.844595   4.791392   6.254213   6.455668   6.906482
    17  C    5.451595   5.279397   6.620466   6.732721   7.440817
    18  C    6.738822   6.329334   7.568842   7.489293   8.415458
    19  H    6.689523   6.061031   7.210038   6.998830   8.037076
    20  H    7.302894   6.871596   8.016967   7.903066   8.937557
    21  H    7.426930   7.116255   8.424614   8.378412   9.212587
    22  N    4.672171   4.374221   5.566609   5.666767   6.488343
    23  H    5.856641   5.925394   7.292481   7.514746   8.102187
    24  H    4.880923   4.262307   5.310468   5.221693   6.268920
    25  H    5.256268   5.037744   6.115946   6.228089   7.088055
    26  O    5.917478   5.882174   7.347242   7.511831   7.916272
    27  H    5.810094   5.861801   7.334933   7.553275   7.782792
    28  O    3.707685   3.774450   5.281394   5.604320   5.851375
                    6          7          8          9         10
     6  H    0.000000
     7  N    2.807856   0.000000
     8  H    3.056528   2.076751   0.000000
     9  H    3.428507   1.009374   2.204096   0.000000
    10  H    2.467445   1.012337   2.872661   1.612639   0.000000
    11  O    3.201363   3.626303   2.781128   4.379317   4.073356
    12  H    2.980906   3.880741   2.694821   4.519410   4.289309
    13  O    3.657199   2.618168   2.939492   3.478725   3.118930
    14  Cu   4.364532   2.070144   3.412930   2.640307   2.547943
    15  Cl   6.055681   4.258117   5.519408   4.881001   4.476874
    16  C    6.733837   4.041198   4.561495   3.876218   4.816383
    17  C    6.928439   4.168110   5.288586   3.990104   4.681616
    18  C    7.936208   5.148274   6.232901   4.716216   5.596194
    19  H    7.670595   4.919335   5.860855   4.300149   5.390559
    20  H    8.268714   5.564466   6.908892   5.172473   5.836537
    21  H    8.843607   6.037529   6.923894   5.613251   6.565438
    22  N    5.735295   3.070580   4.629069   3.015560   3.378707
    23  H    7.503155   4.854936   6.023572   4.847828   5.307251
    24  H    5.543237   2.877871   4.459106   2.538321   3.120346
    25  H    6.122849   3.678673   5.438895   3.734907   3.745629
    26  O    7.912501   5.251189   5.487139   4.987553   6.067624
    27  H    7.974888   5.465655   5.344996   5.236739   6.365671
    28  O    5.793963   3.285096   3.530043   3.291208   4.166980
                   11         12         13         14         15
    11  O    0.000000
    12  H    0.959654   0.000000
    13  O    2.167841   2.995900   0.000000
    14  Cu   4.021600   4.679848   2.015364   0.000000
    15  Cl   5.258626   6.119986   3.132460   2.272284   0.000000
    16  C    5.904447   6.464372   4.251507   2.912133   3.848377
    17  C    6.649396   7.234918   4.755349   2.933511   3.569961
    18  C    7.953670   8.449720   6.166635   4.307971   5.008278
    19  H    7.896373   8.279371   6.305473   4.522386   5.648798
    20  H    8.561000   9.074116   6.683590   4.715652   5.192612
    21  H    8.582910   9.103033   6.813038   5.065109   5.545693
    22  N    5.950866   6.501946   4.043960   2.040098   3.120577
    23  H    7.005473   7.692356   4.976643   3.244033   3.120645
    24  H    6.174164   6.594967   4.484825   2.588678   4.048706
    25  H    6.529067   7.122627   4.530774   2.546487   3.007063
    26  O    6.864991   7.394759   5.365375   4.200758   4.897797
    27  H    6.616956   7.113859   5.346387   4.521855   5.289890
    28  O    4.715673   5.273710   3.199535   2.285009   3.601863
                   16         17         18         19         20
    16  C    0.000000
    17  C    1.513489   0.000000
    18  C    2.538431   1.522259   0.000000
    19  H    2.813789   2.165982   1.086665   0.000000
    20  H    3.463041   2.142796   1.084666   1.764225   0.000000
    21  H    2.795098   2.155503   1.083210   1.761432   1.759229
    22  N    2.423165   1.473044   2.499787   2.800673   2.723893
    23  H    2.076616   1.087808   2.146405   3.056533   2.485113
    24  H    2.881240   2.046310   2.546352   2.463489   2.733656
    25  H    3.257340   2.038671   2.860828   3.337856   2.706137
    26  O    1.310461   2.365605   2.803634   3.068156   3.828855
    27  H    1.874341   3.208830   3.734321   3.875630   4.775874
    28  O    1.212592   2.403521   3.597275   3.710864   4.452866
                   21         22         23         24         25
    21  H    0.000000
    22  N    3.429201   0.000000
    23  H    2.464682   2.071148   0.000000
    24  H    3.588195   1.011053   2.885881   0.000000
    25  H    3.780053   1.010042   2.228649   1.613204   0.000000
    26  O    2.552170   3.598067   2.719232   3.970301   4.354416
    27  H    3.474429   4.291425   3.541097   4.646627   5.110320
    28  O    3.984017   2.690217   2.918648   3.118051   3.589089
                   26         27         28
    26  O    0.000000
    27  H    0.962834   0.000000
    28  O    2.218267   2.305999   0.000000
 Stoichiometry    C6H14ClCuN2O4(1+,2)
 Framework group  C1[X(C6H14ClCuN2O4)]
 Deg. of freedom    78
 Full point group                 C1      NOp   1
 RotChk:  IX=0 Diff= 2.69D-02
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        2.622273    0.077281    0.662914
      2          6           0        2.488465   -1.171511   -0.183278
      3          6           0        3.756517   -1.543514   -0.942383
      4          1           0        3.560315   -2.426794   -1.539865
      5          1           0        4.575064   -1.789125   -0.273424
      6          1           0        4.072610   -0.738396   -1.598769
      7          7           0        1.326639   -0.978582   -1.063973
      8          1           0        2.240859   -1.965731    0.517998
      9          1           0        0.859029   -1.863298   -1.196088
     10          1           0        1.635856   -0.689916   -1.983692
     11          8           0        3.667508    0.244227    1.421010
     12          1           0        4.313364   -0.462904    1.359599
     13          8           0        1.748012    0.927580    0.680675
     14         29           0        0.077839    0.520035   -0.371049
     15         17           0       -0.750712    2.624286   -0.149911
     16          6           0       -2.134208   -0.773469    1.012502
     17          6           0       -2.724349   -0.345975   -0.314008
     18          6           0       -3.807032   -1.285113   -0.826930
     19          1           0       -3.415036   -2.286278   -0.984570
     20          1           0       -4.192557   -0.910583   -1.769054
     21          1           0       -4.625436   -1.343119   -0.119687
     22          7           0       -1.623462   -0.153081   -1.273539
     23          1           0       -3.154633    0.634603   -0.122573
     24          1           0       -1.460863   -1.013703   -1.778634
     25          1           0       -1.907169    0.525154   -1.966138
     26          8           0       -3.025487   -1.216954    1.864706
     27          1           0       -2.605514   -1.423656    2.706102
     28          8           0       -0.955453   -0.675439    1.279532
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.7688578      0.3281394      0.2935937
 Leave Link  202 at Fri Jul  2 18:46:55 2021, MaxMem=  4294967296 cpu:         0.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l301.exe)
 Standard basis: 6-31++G(d,p) (6D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   387 symmetry adapted cartesian basis functions of A   symmetry.
 There are   384 symmetry adapted basis functions of A   symmetry.
   384 basis functions,   669 primitive gaussians,   387 cartesian basis functions
    71 alpha electrons       70 beta electrons
       nuclear repulsion energy      1566.3653919771 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   28 NActive=   28 NUniq=   28 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   28.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      28
 GePol: Total number of spheres                      =      28
 GePol: Number of exposed spheres                    =      28 (100.00%)
 GePol: Number of points                             =    2176
 GePol: Average weight of points                     =       0.14
 GePol: Minimum weight of points                     =   0.41D-11
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     146
 GePol: Fraction of low-weight points (<1% of avg)   =       6.71%
 GePol: Cavity surface area                          =    294.687 Ang**2
 GePol: Cavity volume                                =    305.214 Ang**3
 Leave Link  301 at Fri Jul  2 18:46:55 2021, MaxMem=  4294967296 cpu:         0.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   384 RedAO= T EigKep=  1.88D-06  NBF=   384
 NBsUse=   383 1.00D-06 EigRej=  7.27D-07 NBFU=   383
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   382   383   383   383   383 MxSgAt=    28 MxSgA2=    28.
 Leave Link  302 at Fri Jul  2 18:46:56 2021, MaxMem=  4294967296 cpu:        16.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Fri Jul  2 18:46:56 2021, MaxMem=  4294967296 cpu:         2.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l401.exe)
 Initial guess from the checkpoint file:  "/gpfs/scratch/acf6/Gau-24394.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999981   -0.005227    0.002541    0.002269 Ang=  -0.71 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7531 S= 0.5015
 Generating alternative initial guess.
 ExpMin= 1.22D-02 ExpMax= 7.68D+04 ExpMxC= 1.15D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Harris En= -2748.05576815970    
 Leave Link  401 at Fri Jul  2 18:47:01 2021, MaxMem=  4294967296 cpu:        70.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=      476945 IEndB=      476945 NGot=  4294967296 MDV=  4294657148
 LenX=  4294657148 LenY=  4294506938
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 880000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    14204928.
 Iteration    1 A*A^-1 deviation from unit magnitude is 4.66D-15 for   2155.
 Iteration    1 A*A^-1 deviation from orthogonality  is 4.10D-15 for   1804    827.
 Iteration    1 A^-1*A deviation from unit magnitude is 4.55D-15 for   2153.
 Iteration    1 A^-1*A deviation from orthogonality  is 1.53D-11 for   1588   1580.
 E= -2747.58351070080    
 DIIS: error= 5.64D-03 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2747.58351070080     IErMin= 1 ErrMin= 5.64D-03
 ErrMax= 5.64D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.43D-02 BMatP= 6.43D-02
 IDIUse=3 WtCom= 9.44D-01 WtEn= 5.64D-02
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=     0.465 Goal=   None    Shift=    0.000
 Gap=     0.466 Goal=   None    Shift=    0.000
 GapD=    0.465 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1.
 RMSDP=1.32D-02 MaxDP=1.94D+00              OVMax= 1.82D-02

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  6.35D-03    CP:  8.95D-01
 E= -2747.59117396588     Delta-E=       -0.007663265083 Rises=F Damp=F
 DIIS: error= 2.92D-04 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -2747.59117396588     IErMin= 2 ErrMin= 2.92D-04
 ErrMax= 2.92D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.51D-04 BMatP= 6.43D-02
 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.92D-03
 Coeff-Com: -0.342D-01 0.103D+01
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:     -0.341D-01 0.103D+01
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=1.07D-03 MaxDP=1.66D-01 DE=-7.66D-03 OVMax= 6.10D-03

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  3.84D-04    CP:  8.87D-01  1.07D+00
 E= -2747.59148477589     Delta-E=       -0.000310810009 Rises=F Damp=F
 DIIS: error= 1.36D-04 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2747.59148477589     IErMin= 3 ErrMin= 1.36D-04
 ErrMax= 1.36D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.04D-04 BMatP= 5.51D-04
 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.36D-03
 Coeff-Com: -0.108D-01 0.153D+00 0.858D+00
 Coeff-En:   0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.108D-01 0.152D+00 0.858D+00
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=2.22D-04 MaxDP=3.20D-02 DE=-3.11D-04 OVMax= 1.86D-03

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  1.56D-04    CP:  8.86D-01  1.07D+00  9.11D-01
 E= -2747.59150669445     Delta-E=       -0.000021918554 Rises=F Damp=F
 DIIS: error= 1.42D-04 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2747.59150669445     IErMin= 3 ErrMin= 1.36D-04
 ErrMax= 1.42D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.37D-05 BMatP= 1.04D-04
 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.42D-03
 Coeff-Com:  0.642D-03-0.129D+00 0.527D+00 0.601D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:      0.641D-03-0.128D+00 0.526D+00 0.602D+00
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=2.04D-04 MaxDP=2.81D-02 DE=-2.19D-05 OVMax= 1.18D-03

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  5.61D-05    CP:  8.84D-01  1.08D+00  1.17D+00  5.61D-01
 E= -2747.59152494515     Delta-E=       -0.000018250706 Rises=F Damp=F
 DIIS: error= 3.79D-05 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2747.59152494515     IErMin= 5 ErrMin= 3.79D-05
 ErrMax= 3.79D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.63D-06 BMatP= 9.37D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.786D-03-0.648D-01 0.190D+00 0.270D+00 0.604D+00
 Coeff:      0.786D-03-0.648D-01 0.190D+00 0.270D+00 0.604D+00
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=7.13D-05 MaxDP=9.52D-03 DE=-1.83D-05 OVMax= 7.78D-04

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  2.25D-05    CP:  8.85D-01  1.08D+00  1.13D+00  7.17D-01  7.91D-01
 E= -2747.59152789020     Delta-E=       -0.000002945044 Rises=F Damp=F
 DIIS: error= 3.60D-05 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2747.59152789020     IErMin= 6 ErrMin= 3.60D-05
 ErrMax= 3.60D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.35D-06 BMatP= 5.63D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.690D-04 0.271D-01-0.146D+00-0.140D+00 0.217D+00 0.104D+01
 Coeff:      0.690D-04 0.271D-01-0.146D+00-0.140D+00 0.217D+00 0.104D+01
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=4.91D-05 MaxDP=5.93D-03 DE=-2.95D-06 OVMax= 1.47D-03

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  1.08D-05    CP:  8.85D-01  1.08D+00  1.16D+00  6.87D-01  1.13D+00
                    CP:  1.73D+00
 E= -2747.59153199687     Delta-E=       -0.000004106671 Rises=F Damp=F
 DIIS: error= 3.20D-05 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2747.59153199687     IErMin= 7 ErrMin= 3.20D-05
 ErrMax= 3.20D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.45D-06 BMatP= 2.35D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.244D-03 0.297D-01-0.102D+00-0.127D+00-0.148D+00 0.280D+00
 Coeff-Com:  0.107D+01
 Coeff:     -0.244D-03 0.297D-01-0.102D+00-0.127D+00-0.148D+00 0.280D+00
 Coeff:      0.107D+01
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=4.90D-05 MaxDP=5.58D-03 DE=-4.11D-06 OVMax= 1.50D-03

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  7.93D-06    CP:  8.84D-01  1.08D+00  1.16D+00  6.95D-01  1.38D+00
                    CP:  2.45D+00  1.90D+00
 E= -2747.59153538915     Delta-E=       -0.000003392278 Rises=F Damp=F
 DIIS: error= 2.69D-05 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2747.59153538915     IErMin= 8 ErrMin= 2.69D-05
 ErrMax= 2.69D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.01D-06 BMatP= 1.45D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.172D-03-0.162D-01 0.110D+00 0.986D-01-0.297D+00-0.936D+00
 Coeff-Com:  0.374D+00 0.167D+01
 Coeff:     -0.172D-03-0.162D-01 0.110D+00 0.986D-01-0.297D+00-0.936D+00
 Coeff:      0.374D+00 0.167D+01
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=9.15D-05 MaxDP=1.09D-02 DE=-3.39D-06 OVMax= 2.89D-03

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  1.93D-05    CP:  8.84D-01  1.08D+00  1.18D+00  6.52D-01  1.82D+00
                    CP:  3.00D+00  3.00D+00  2.77D+00
 E= -2747.59154018776     Delta-E=       -0.000004798613 Rises=F Damp=F
 DIIS: error= 1.72D-05 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2747.59154018776     IErMin= 9 ErrMin= 1.72D-05
 ErrMax= 1.72D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.91D-07 BMatP= 1.01D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.151D-03-0.382D-01 0.156D+00 0.176D+00-0.274D-01-0.784D+00
 Coeff-Com: -0.878D+00 0.958D+00 0.144D+01
 Coeff:      0.151D-03-0.382D-01 0.156D+00 0.176D+00-0.274D-01-0.784D+00
 Coeff:     -0.878D+00 0.958D+00 0.144D+01
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=8.94D-05 MaxDP=1.03D-02 DE=-4.80D-06 OVMax= 3.67D-03

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  1.90D-05    CP:  8.83D-01  1.09D+00  1.20D+00  6.30D-01  2.24D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00
 E= -2747.59154316406     Delta-E=       -0.000002976305 Rises=F Damp=F
 DIIS: error= 6.06D-06 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2747.59154316406     IErMin=10 ErrMin= 6.06D-06
 ErrMax= 6.06D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.68D-08 BMatP= 4.91D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.901D-04-0.927D-02 0.270D-01 0.334D-01 0.728D-01-0.626D-01
 Coeff-Com: -0.358D+00-0.831D-01 0.489D+00 0.891D+00
 Coeff:      0.901D-04-0.927D-02 0.270D-01 0.334D-01 0.728D-01-0.626D-01
 Coeff:     -0.358D+00-0.831D-01 0.489D+00 0.891D+00
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=3.51D-05 MaxDP=4.83D-03 DE=-2.98D-06 OVMax= 9.29D-04

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  9.47D-06    CP:  8.83D-01  1.09D+00  1.21D+00  6.01D-01  2.38D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.43D+00
 E= -2747.59154337683     Delta-E=       -0.000000212768 Rises=F Damp=F
 DIIS: error= 4.18D-06 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2747.59154337683     IErMin=11 ErrMin= 4.18D-06
 ErrMax= 4.18D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.62D-08 BMatP= 7.68D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.581D-05 0.420D-02-0.187D-01-0.223D-01 0.254D-01 0.990D-01
 Coeff-Com:  0.770D-01-0.175D+00-0.125D+00 0.171D+00 0.964D+00
 Coeff:     -0.581D-05 0.420D-02-0.187D-01-0.223D-01 0.254D-01 0.990D-01
 Coeff:      0.770D-01-0.175D+00-0.125D+00 0.171D+00 0.964D+00
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=1.08D-05 MaxDP=1.72D-03 DE=-2.13D-07 OVMax= 1.86D-04

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  1.91D-06    CP:  8.83D-01  1.09D+00  1.22D+00  5.91D-01  2.41D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.53D+00
                    CP:  1.21D+00
 E= -2747.59154340572     Delta-E=       -0.000000028886 Rises=F Damp=F
 DIIS: error= 3.61D-06 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2747.59154340572     IErMin=12 ErrMin= 3.61D-06
 ErrMax= 3.61D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.58D-09 BMatP= 1.62D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.173D-04 0.254D-02-0.860D-02-0.112D-01-0.493D-02 0.280D-01
 Coeff-Com:  0.809D-01-0.231D-01-0.110D+00-0.125D+00 0.211D+00 0.961D+00
 Coeff:     -0.173D-04 0.254D-02-0.860D-02-0.112D-01-0.493D-02 0.280D-01
 Coeff:      0.809D-01-0.231D-01-0.110D+00-0.125D+00 0.211D+00 0.961D+00
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=3.36D-06 MaxDP=5.48D-04 DE=-2.89D-08 OVMax= 6.53D-05

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  6.47D-07    CP:  8.83D-01  1.09D+00  1.22D+00  5.86D-01  2.42D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.57D+00
                    CP:  1.29D+00  1.55D+00
 E= -2747.59154342114     Delta-E=       -0.000000015419 Rises=F Damp=F
 DIIS: error= 3.24D-06 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2747.59154342114     IErMin=13 ErrMin= 3.24D-06
 ErrMax= 3.24D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.24D-09 BMatP= 8.58D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.775D-06-0.215D-02 0.104D-01 0.114D-01-0.164D-01-0.614D-01
 Coeff-Com: -0.276D-01 0.107D+00 0.572D-01-0.148D+00-0.579D+00 0.309D+00
 Coeff-Com:  0.134D+01
 Coeff:     -0.775D-06-0.215D-02 0.104D-01 0.114D-01-0.164D-01-0.614D-01
 Coeff:     -0.276D-01 0.107D+00 0.572D-01-0.148D+00-0.579D+00 0.309D+00
 Coeff:      0.134D+01
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=5.32D-06 MaxDP=7.62D-04 DE=-1.54D-08 OVMax= 1.04D-04

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  7.02D-07    CP:  8.83D-01  1.09D+00  1.22D+00  5.80D-01  2.43D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.62D+00
                    CP:  1.42D+00  2.15D+00  2.24D+00
 E= -2747.59154344087     Delta-E=       -0.000000019732 Rises=F Damp=F
 DIIS: error= 2.50D-06 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -2747.59154344087     IErMin=14 ErrMin= 2.50D-06
 ErrMax= 2.50D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.86D-09 BMatP= 6.24D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.156D-04-0.329D-02 0.123D-01 0.158D-01-0.578D-02-0.489D-01
 Coeff-Com: -0.891D-01 0.713D-01 0.125D+00 0.535D-01-0.476D+00-0.824D+00
 Coeff-Com:  0.595D+00 0.157D+01
 Coeff:      0.156D-04-0.329D-02 0.123D-01 0.158D-01-0.578D-02-0.489D-01
 Coeff:     -0.891D-01 0.713D-01 0.125D+00 0.535D-01-0.476D+00-0.824D+00
 Coeff:      0.595D+00 0.157D+01
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=8.56D-06 MaxDP=1.05D-03 DE=-1.97D-08 OVMax= 1.64D-04

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  1.17D-06    CP:  8.82D-01  1.09D+00  1.22D+00  5.73D-01  2.46D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.70D+00
                    CP:  1.61D+00  2.65D+00  3.00D+00  3.00D+00
 E= -2747.59154346137     Delta-E=       -0.000000020504 Rises=F Damp=F
 DIIS: error= 1.32D-06 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -2747.59154346137     IErMin=15 ErrMin= 1.32D-06
 ErrMax= 1.32D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.74D-09 BMatP= 3.86D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.481D-05 0.373D-03-0.307D-02-0.142D-02 0.366D-02 0.318D-01
 Coeff-Com: -0.155D-01-0.424D-01-0.227D-02 0.124D+00 0.206D+00-0.561D+00
 Coeff-Com: -0.634D+00 0.688D+00 0.121D+01
 Coeff:      0.481D-05 0.373D-03-0.307D-02-0.142D-02 0.366D-02 0.318D-01
 Coeff:     -0.155D-01-0.424D-01-0.227D-02 0.124D+00 0.206D+00-0.561D+00
 Coeff:     -0.634D+00 0.688D+00 0.121D+01
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=5.02D-06 MaxDP=6.80D-04 DE=-2.05D-08 OVMax= 1.24D-04

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  1.47D-06    CP:  8.82D-01  1.09D+00  1.22D+00  5.72D-01  2.47D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.76D+00
                    CP:  1.74D+00  2.67D+00  3.00D+00  3.00D+00  2.20D+00
 E= -2747.59154346852     Delta-E=       -0.000000007152 Rises=F Damp=F
 DIIS: error= 4.60D-07 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -2747.59154346852     IErMin=16 ErrMin= 4.60D-07
 ErrMax= 4.60D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.63D-10 BMatP= 1.74D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.293D-05 0.117D-02-0.510D-02-0.514D-02 0.158D-02 0.300D-01
 Coeff-Com:  0.196D-01-0.365D-01-0.422D-01 0.331D-01 0.228D+00 0.297D-01
 Coeff-Com: -0.431D+00-0.211D+00 0.453D+00 0.934D+00
 Coeff:     -0.293D-05 0.117D-02-0.510D-02-0.514D-02 0.158D-02 0.300D-01
 Coeff:      0.196D-01-0.365D-01-0.422D-01 0.331D-01 0.228D+00 0.297D-01
 Coeff:     -0.431D+00-0.211D+00 0.453D+00 0.934D+00
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=1.54D-06 MaxDP=2.07D-04 DE=-7.15D-09 OVMax= 4.45D-05

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  3.38D-07    CP:  8.82D-01  1.09D+00  1.22D+00  5.74D-01  2.48D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.78D+00
                    CP:  1.79D+00  2.46D+00  3.00D+00  3.00D+00  2.78D+00
                    CP:  1.55D+00
 E= -2747.59154346942     Delta-E=       -0.000000000898 Rises=F Damp=F
 DIIS: error= 1.42D-07 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -2747.59154346942     IErMin=17 ErrMin= 1.42D-07
 ErrMax= 1.42D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.16D-11 BMatP= 3.63D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.103D-05 0.975D-04-0.257D-03-0.390D-03-0.725D-03-0.210D-04
 Coeff-Com:  0.402D-02 0.210D-02-0.584D-02-0.124D-01 0.341D-02 0.853D-01
 Coeff-Com:  0.337D-01-0.128D+00-0.130D+00 0.140D+00 0.101D+01
 Coeff:     -0.103D-05 0.975D-04-0.257D-03-0.390D-03-0.725D-03-0.210D-04
 Coeff:      0.402D-02 0.210D-02-0.584D-02-0.124D-01 0.341D-02 0.853D-01
 Coeff:      0.337D-01-0.128D+00-0.130D+00 0.140D+00 0.101D+01
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=6.94D-07 MaxDP=9.65D-05 DE=-8.98D-10 OVMax= 7.64D-06

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  1.76D-07    CP:  8.82D-01  1.09D+00  1.22D+00  5.75D-01  2.48D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.78D+00
                    CP:  1.81D+00  2.31D+00  3.00D+00  3.00D+00  2.96D+00
                    CP:  1.75D+00  1.36D+00
 E= -2747.59154346951     Delta-E=       -0.000000000087 Rises=F Damp=F
 DIIS: error= 8.12D-08 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=18 EnMin= -2747.59154346951     IErMin=18 ErrMin= 8.12D-08
 ErrMax= 8.12D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.26D-11 BMatP= 4.16D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.234D-06-0.184D-03 0.828D-03 0.877D-03-0.813D-03-0.491D-02
 Coeff-Com: -0.289D-02 0.765D-02 0.550D-02-0.886D-02-0.403D-01 0.153D-01
 Coeff-Com:  0.886D-01 0.667D-02-0.119D+00-0.141D+00 0.246D+00 0.947D+00
 Coeff:      0.234D-06-0.184D-03 0.828D-03 0.877D-03-0.813D-03-0.491D-02
 Coeff:     -0.289D-02 0.765D-02 0.550D-02-0.886D-02-0.403D-01 0.153D-01
 Coeff:      0.886D-01 0.667D-02-0.119D+00-0.141D+00 0.246D+00 0.947D+00
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=2.47D-07 MaxDP=4.36D-05 DE=-8.73D-11 OVMax= 3.23D-06

 Cycle  19  Pass 1  IDiag  1:
 RMSU=  5.37D-08    CP:  8.82D-01  1.09D+00  1.22D+00  5.75D-01  2.48D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.79D+00
                    CP:  1.81D+00  2.26D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.83D+00  1.62D+00  1.32D+00
 E= -2747.59154346948     Delta-E=        0.000000000026 Rises=F Damp=F
 DIIS: error= 6.65D-08 at cycle  19 NSaved=  19.
 NSaved=19 IEnMin=18 EnMin= -2747.59154346951     IErMin=19 ErrMin= 6.65D-08
 ErrMax= 6.65D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.75D-12 BMatP= 1.26D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.196D-06-0.558D-04 0.222D-03 0.276D-03-0.161D-03-0.956D-03
 Coeff-Com: -0.136D-02 0.151D-02 0.199D-02-0.180D-04-0.987D-02-0.119D-01
 Coeff-Com:  0.157D-01 0.241D-01-0.615D-02-0.549D-01-0.121D+00 0.221D+00
 Coeff-Com:  0.942D+00
 Coeff:      0.196D-06-0.558D-04 0.222D-03 0.276D-03-0.161D-03-0.956D-03
 Coeff:     -0.136D-02 0.151D-02 0.199D-02-0.180D-04-0.987D-02-0.119D-01
 Coeff:      0.157D-01 0.241D-01-0.615D-02-0.549D-01-0.121D+00 0.221D+00
 Coeff:      0.942D+00
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=1.08D-07 MaxDP=2.20D-05 DE= 2.64D-11 OVMax= 1.90D-06

 Cycle  20  Pass 1  IDiag  1:
 RMSU=  1.46D-08    CP:  8.82D-01  1.09D+00  1.22D+00  5.76D-01  2.48D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.79D+00
                    CP:  1.81D+00  2.24D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.85D+00  1.70D+00  1.39D+00  1.40D+00
 E= -2747.59154346938     Delta-E=        0.000000000101 Rises=F Damp=F
 DIIS: error= 5.92D-08 at cycle  20 NSaved=  20.
 NSaved=20 IEnMin=18 EnMin= -2747.59154346951     IErMin=20 ErrMin= 5.92D-08
 ErrMax= 5.92D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.28D-12 BMatP= 3.75D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.275D-07 0.451D-04-0.208D-03-0.219D-03 0.258D-03 0.126D-02
 Coeff-Com:  0.653D-03-0.208D-02-0.125D-02 0.273D-02 0.102D-01-0.799D-02
 Coeff-Com: -0.239D-01 0.381D-02 0.362D-01 0.341D-01-0.109D+00-0.253D+00
 Coeff-Com:  0.223D+00 0.109D+01
 Coeff:     -0.275D-07 0.451D-04-0.208D-03-0.219D-03 0.258D-03 0.126D-02
 Coeff:      0.653D-03-0.208D-02-0.125D-02 0.273D-02 0.102D-01-0.799D-02
 Coeff:     -0.239D-01 0.381D-02 0.362D-01 0.341D-01-0.109D+00-0.253D+00
 Coeff:      0.223D+00 0.109D+01
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=3.54D-08 MaxDP=6.73D-06 DE= 1.01D-10 OVMax= 1.93D-06

 Cycle  21  Pass 1  IDiag  1:
 Restarting incremental Fock formation.
 E= -2747.59154346951     Delta-E=       -0.000000000130 Rises=F Damp=F
 DIIS: error= 4.97D-08 at cycle  21 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.59154346951     IErMin=20 ErrMin= 4.97D-08
 ErrMax= 4.97D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.53D-12 BMatP= 2.28D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.383D-04-0.154D-03-0.216D-03 0.233D-03 0.511D-03 0.999D-03
 Coeff-Com: -0.112D-02-0.127D-02-0.133D-03 0.728D-02 0.109D-01-0.108D-01
 Coeff-Com: -0.210D-01 0.178D-02 0.418D-01 0.113D+00-0.145D+00-0.858D+00
 Coeff-Com: -0.218D+00 0.208D+01
 Coeff:      0.383D-04-0.154D-03-0.216D-03 0.233D-03 0.511D-03 0.999D-03
 Coeff:     -0.112D-02-0.127D-02-0.133D-03 0.728D-02 0.109D-01-0.108D-01
 Coeff:     -0.210D-01 0.178D-02 0.418D-01 0.113D+00-0.145D+00-0.858D+00
 Coeff:     -0.218D+00 0.208D+01
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=7.44D-08 MaxDP=8.54D-06 DE=-1.30D-10 OVMax= 3.86D-06

 Cycle  22  Pass 1  IDiag  1:
 RMSU=  5.87D-08    CP:  1.00D+00
 E= -2747.59154346958     Delta-E=       -0.000000000064 Rises=F Damp=F
 DIIS: error= 3.09D-08 at cycle  22 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.59154346958     IErMin=20 ErrMin= 3.09D-08
 ErrMax= 3.09D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.45D-13 BMatP= 1.53D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.141D-04 0.383D-05-0.110D-03-0.229D-03 0.912D-04 0.607D-03
 Coeff-Com: -0.473D-04-0.153D-02-0.252D-02 0.763D-02 0.976D-02-0.824D-02
 Coeff-Com: -0.195D-01-0.128D-01 0.805D-01 0.152D+00-0.269D+00-0.834D+00
 Coeff-Com:  0.209D+00 0.169D+01
 Coeff:      0.141D-04 0.383D-05-0.110D-03-0.229D-03 0.912D-04 0.607D-03
 Coeff:     -0.473D-04-0.153D-02-0.252D-02 0.763D-02 0.976D-02-0.824D-02
 Coeff:     -0.195D-01-0.128D-01 0.805D-01 0.152D+00-0.269D+00-0.834D+00
 Coeff:      0.209D+00 0.169D+01
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=1.10D-07 MaxDP=1.59D-05 DE=-6.37D-11 OVMax= 4.30D-06

 Cycle  23  Pass 1  IDiag  1:
 RMSU=  5.31D-08    CP:  1.00D+00  1.56D+00
 E= -2747.59154346962     Delta-E=       -0.000000000043 Rises=F Damp=F
 DIIS: error= 1.08D-08 at cycle  23 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.59154346962     IErMin=20 ErrMin= 1.08D-08
 ErrMax= 1.08D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.34D-13 BMatP= 6.45D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.140D-04-0.503D-04 0.784D-04-0.853D-04 0.219D-04 0.264D-04
 Coeff-Com:  0.237D-03-0.557D-03-0.317D-02 0.249D-03 0.544D-02 0.218D-02
 Coeff-Com: -0.802D-02-0.365D-01 0.273D-01 0.257D+00 0.971D-01-0.603D+00
 Coeff-Com: -0.724D-01 0.133D+01
 Coeff:      0.140D-04-0.503D-04 0.784D-04-0.853D-04 0.219D-04 0.264D-04
 Coeff:      0.237D-03-0.557D-03-0.317D-02 0.249D-03 0.544D-02 0.218D-02
 Coeff:     -0.802D-02-0.365D-01 0.273D-01 0.257D+00 0.971D-01-0.603D+00
 Coeff:     -0.724D-01 0.133D+01
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=8.01D-08 MaxDP=1.16D-05 DE=-4.27D-11 OVMax= 1.63D-06

 Cycle  24  Pass 1  IDiag  1:
 RMSU=  1.17D-08    CP:  1.00D+00  1.53D+00  1.64D+00
 E= -2747.59154346959     Delta-E=        0.000000000024 Rises=F Damp=F
 DIIS: error= 3.49D-09 at cycle  24 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2747.59154346962     IErMin=20 ErrMin= 3.49D-09
 ErrMax= 3.49D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.17D-14 BMatP= 1.34D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.230D-06 0.262D-04 0.154D-04-0.648D-04-0.251D-04 0.204D-03
 Coeff-Com:  0.240D-03-0.155D-02-0.126D-02 0.217D-02 0.306D-02 0.688D-03
 Coeff-Com: -0.204D-01-0.252D-01 0.999D-01 0.193D+00-0.157D+00-0.398D+00
 Coeff-Com:  0.351D+00 0.954D+00
 Coeff:     -0.230D-06 0.262D-04 0.154D-04-0.648D-04-0.251D-04 0.204D-03
 Coeff:      0.240D-03-0.155D-02-0.126D-02 0.217D-02 0.306D-02 0.688D-03
 Coeff:     -0.204D-01-0.252D-01 0.999D-01 0.193D+00-0.157D+00-0.398D+00
 Coeff:      0.351D+00 0.954D+00
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=1.07D-08 MaxDP=2.02D-06 DE= 2.36D-11 OVMax= 4.39D-07

 Cycle  25  Pass 1  IDiag  1:
 RMSU=  3.97D-09    CP:  1.00D+00  1.55D+00  1.70D+00  1.27D+00
 E= -2747.59154346969     Delta-E=       -0.000000000094 Rises=F Damp=F
 DIIS: error= 2.17D-09 at cycle  25 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.59154346969     IErMin=20 ErrMin= 2.17D-09
 ErrMax= 2.17D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.45D-14 BMatP= 4.17D-14
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.162D-04-0.462D-05-0.263D-04-0.857D-05 0.105D-03 0.179D-03
 Coeff-Com: -0.698D-03-0.954D-03 0.657D-03 0.202D-02 0.204D-02-0.418D-02
 Coeff-Com: -0.128D-01 0.445D-02 0.546D-01 0.339D-01-0.118D+00-0.209D+00
 Coeff-Com:  0.295D+00 0.952D+00
 Coeff:      0.162D-04-0.462D-05-0.263D-04-0.857D-05 0.105D-03 0.179D-03
 Coeff:     -0.698D-03-0.954D-03 0.657D-03 0.202D-02 0.204D-02-0.418D-02
 Coeff:     -0.128D-01 0.445D-02 0.546D-01 0.339D-01-0.118D+00-0.209D+00
 Coeff:      0.295D+00 0.952D+00
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=3.42D-09 MaxDP=4.30D-07 DE=-9.37D-11 OVMax= 1.98D-07

 Error on total polarization charges =  0.01458
 SCF Done:  E(UBHandHLYP) =  -2747.59154347     A.U. after   25 cycles
            NFock= 25  Conv=0.34D-08     -V/T= 2.0031
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7530 S= 0.5015
 <L.S>= 0.000000000000E+00
 KE= 2.739168666624D+03 PE=-9.640059522144D+03 EE= 2.586933920074D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7530,   after     0.7500
 Leave Link  502 at Fri Jul  2 18:50:47 2021, MaxMem=  4294967296 cpu:      3572.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   383
 NBasis=   384 NAE=    71 NBE=    70 NFC=     0 NFV=     0
 NROrb=    383 NOA=    71 NOB=    70 NVA=   312 NVB=   313

 **** Warning!!: The largest alpha MO coefficient is  0.13793819D+03


 **** Warning!!: The largest beta MO coefficient is  0.13477722D+03

 Leave Link  801 at Fri Jul  2 18:50:47 2021, MaxMem=  4294967296 cpu:         0.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1101.exe)
 Using compressed storage, NAtomX=    28.
 Will process     29 centers per pass.
 Leave Link 1101 at Fri Jul  2 18:50:47 2021, MaxMem=  4294967296 cpu:         8.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Fri Jul  2 18:50:47 2021, MaxMem=  4294967296 cpu:         1.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    28.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966968.
 G2DrvN: will do    29 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     255
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Fri Jul  2 18:55:16 2021, MaxMem=  4294967296 cpu:      4251.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294966246 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 880000000 NMat=  87 IRICut=     217 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=   87 NMatS0=     87 NMatT0=    0 NMatD0=   87 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are    87 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
     84 vectors produced by pass  0 Test12= 5.06D-14 1.15D-09 XBig12= 1.17D+02 2.58D+00.
 AX will form    84 AO Fock derivatives at one time.
     84 vectors produced by pass  1 Test12= 5.06D-14 1.15D-09 XBig12= 1.12D+01 5.04D-01.
     84 vectors produced by pass  2 Test12= 5.06D-14 1.15D-09 XBig12= 2.57D-01 1.47D-01.
     84 vectors produced by pass  3 Test12= 5.06D-14 1.15D-09 XBig12= 3.21D-03 5.39D-03.
     84 vectors produced by pass  4 Test12= 5.06D-14 1.15D-09 XBig12= 3.68D-05 5.22D-04.
     84 vectors produced by pass  5 Test12= 5.06D-14 1.15D-09 XBig12= 3.55D-07 4.08D-05.
     80 vectors produced by pass  6 Test12= 5.06D-14 1.15D-09 XBig12= 3.91D-09 4.49D-06.
     29 vectors produced by pass  7 Test12= 5.06D-14 1.15D-09 XBig12= 3.99D-11 4.51D-07.
      4 vectors produced by pass  8 Test12= 5.06D-14 1.15D-09 XBig12= 3.05D-13 2.50D-08.
      3 vectors produced by pass  9 Test12= 5.06D-14 1.15D-09 XBig12= 3.84D-15 3.00D-09.
      2 vectors produced by pass 10 Test12= 5.06D-14 1.15D-09 XBig12= 4.97D-15 5.13D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 1.07D-14
 Solved reduced A of dimension   622 with    87 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      155.90 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Fri Jul  2 19:13:10 2021, MaxMem=  4294967296 cpu:     17136.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     255
 Leave Link  701 at Fri Jul  2 19:13:19 2021, MaxMem=  4294967296 cpu:       140.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Fri Jul  2 19:13:20 2021, MaxMem=  4294967296 cpu:         0.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Fri Jul  2 19:16:53 2021, MaxMem=  4294967296 cpu:      3407.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l716.exe)
 Dipole        = 1.68148175D+00-5.92446976D+00-2.16310296D+00
 Polarizability= 1.74778894D+02-7.51051932D+00 1.52641202D+02
                 5.00849857D+00 2.13724386D+00 1.40267064D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6          -0.000065797   -0.000027910    0.000080590
      2        6           0.000066819   -0.000157051   -0.000218101
      3        6          -0.000040819   -0.000010732    0.000065686
      4        1          -0.000023245    0.000011008    0.000072450
      5        1           0.000022110   -0.000016311   -0.000096040
      6        1           0.000018694    0.000014166   -0.000010955
      7        7          -0.000033413   -0.000192266    0.000055516
      8        1           0.000031108   -0.000092193   -0.000144320
      9        1           0.000098933    0.000010090   -0.000135257
     10        1          -0.000086670    0.000015309   -0.000053832
     11        8          -0.000036860    0.000150725    0.000123708
     12        1           0.000047542    0.000018294    0.000242314
     13        8           0.000129096    0.000021359    0.000131639
     14       29           0.000041935    0.000058071   -0.000098502
     15       17          -0.000082400    0.000129825   -0.000043655
     16        6          -0.000050793   -0.000040105    0.000039234
     17        6           0.000090472    0.000097034   -0.000039680
     18        6          -0.000020935   -0.000043667   -0.000018439
     19        1          -0.000033521    0.000095435    0.000046381
     20        1          -0.000012057    0.000081409   -0.000016125
     21        1           0.000000151    0.000006541   -0.000010926
     22        7           0.000017242    0.000064276   -0.000069528
     23        1           0.000039345    0.000003979   -0.000008105
     24        1          -0.000033983   -0.000033002    0.000017468
     25        1          -0.000003257   -0.000046974   -0.000040471
     26        8           0.000012977   -0.000047920   -0.000020181
     27        1          -0.000003044   -0.000013593    0.000010626
     28        8          -0.000089631   -0.000055796    0.000138504
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000242314 RMS     0.000076745
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Leave Link  716 at Fri Jul  2 19:16:53 2021, MaxMem=  4294967296 cpu:         3.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.000412854 RMS     0.000129711
 Search for a local minimum.
 Step number  13 out of a maximum of  162
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .12971D-03 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Second derivative matrix not updated -- analytic derivatives used.
 DE= -1.95D-04 DEPred=-2.41D-04 R= 8.11D-01
 TightC=F SS=  1.41D+00  RLast= 3.16D-01 DXNew= 4.2426D-01 9.4705D-01
 Trust test= 8.11D-01 RLast= 3.16D-01 DXMaxT set to 4.24D-01
 ITU=  1  0  0  0  0 -1  0  0  0  1  0  0  0
     Eigenvalues ---    0.00117   0.00212   0.00265   0.00277   0.00279
     Eigenvalues ---    0.00440   0.00974   0.01274   0.01369   0.01711
     Eigenvalues ---    0.01968   0.02055   0.02862   0.03501   0.03730
     Eigenvalues ---    0.03958   0.04011   0.04147   0.04551   0.04682
     Eigenvalues ---    0.04736   0.04759   0.04831   0.04905   0.04931
     Eigenvalues ---    0.05292   0.05527   0.05789   0.05824   0.05924
     Eigenvalues ---    0.06181   0.07153   0.08430   0.09429   0.09639
     Eigenvalues ---    0.10681   0.11556   0.12889   0.13369   0.13779
     Eigenvalues ---    0.13834   0.14273   0.15662   0.15949   0.16271
     Eigenvalues ---    0.16885   0.17996   0.18127   0.20103   0.21298
     Eigenvalues ---    0.24703   0.24736   0.25953   0.29882   0.30541
     Eigenvalues ---    0.31559   0.34042   0.34137   0.36027   0.36078
     Eigenvalues ---    0.36124   0.36134   0.36226   0.36334   0.36787
     Eigenvalues ---    0.36990   0.37285   0.46956   0.47419   0.47827
     Eigenvalues ---    0.48107   0.49758   0.51283   0.55234   0.56057
     Eigenvalues ---    0.75302   0.83162   0.89715
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    13   12   11
 RFO step:  Lambda=-1.17130567D-05.
 NNeg= 0 NP= 3 Switch=  2.50D-03 Rises=F DC=  6.89D-04 SmlDif=  1.00D-05
 RMS Error=  0.7122701126D-03 NUsed= 3 EDIIS=F
 DidBck=F Rises=F RFO-DIIS coefs:    0.83489    0.24766   -0.08255
 Iteration  1 RMS(Cart)=  0.03023049 RMS(Int)=  0.00025103
 Iteration  2 RMS(Cart)=  0.00041603 RMS(Int)=  0.00003650
 Iteration  3 RMS(Cart)=  0.00000006 RMS(Int)=  0.00003650
 ITry= 1 IFail=0 DXMaxC= 1.20D-01 DCOld= 1.00D+10 DXMaxT= 4.24D-01 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.86181  -0.00009  -0.00085   0.00077  -0.00006   2.86176
    R2        2.46034  -0.00021  -0.00014  -0.00017  -0.00031   2.46004
    R3        2.30489  -0.00006  -0.00012   0.00033   0.00019   2.30508
    R4        2.87995   0.00002   0.00030  -0.00014   0.00017   2.88011
    R5        2.77905   0.00005  -0.00055   0.00054   0.00004   2.77909
    R6        2.05614   0.00017  -0.00006   0.00021   0.00014   2.05629
    R7        2.04899   0.00000   0.00011  -0.00009   0.00003   2.04902
    R8        2.05090   0.00006   0.00025  -0.00012   0.00014   2.05103
    R9        2.05187   0.00000   0.00010  -0.00006   0.00004   2.05191
   R10        1.90744   0.00004  -0.00003   0.00018   0.00015   1.90759
   R11        1.91304  -0.00002  -0.00014  -0.00007  -0.00021   1.91283
   R12        3.91201   0.00018  -0.00060   0.00601   0.00541   3.91741
   R13        1.81348  -0.00004  -0.00011   0.00019   0.00008   1.81356
   R14        3.80849  -0.00020   0.00030  -0.00612  -0.00586   3.80262
   R15        4.29399   0.00012  -0.00183   0.00402   0.00220   4.29619
   R16        3.85523   0.00002   0.00089  -0.00282  -0.00193   3.85330
   R17        2.86008  -0.00009  -0.00005   0.00029   0.00024   2.86032
   R18        2.47641   0.00003   0.00031  -0.00041  -0.00010   2.47631
   R19        2.29147   0.00006  -0.00023   0.00032   0.00009   2.29156
   R20        2.87665  -0.00009  -0.00019  -0.00043  -0.00062   2.87603
   R21        2.78365  -0.00019  -0.00015  -0.00008  -0.00023   2.78342
   R22        2.05566   0.00000  -0.00003   0.00026   0.00022   2.05588
   R23        2.05350  -0.00008  -0.00007  -0.00010  -0.00017   2.05333
   R24        2.04972   0.00002   0.00008   0.00000   0.00007   2.04979
   R25        2.04697  -0.00001   0.00002  -0.00005  -0.00003   2.04694
   R26        1.91061   0.00004  -0.00001   0.00011   0.00009   1.91071
   R27        1.90870  -0.00006   0.00001  -0.00016  -0.00016   1.90855
   R28        1.81949  -0.00002  -0.00002   0.00000  -0.00002   1.81947
    A1        2.09673  -0.00009   0.00088  -0.00054   0.00038   2.09711
    A2        2.11726   0.00009  -0.00097   0.00094  -0.00011   2.11715
    A3        2.06869   0.00000   0.00010  -0.00040  -0.00026   2.06844
    A4        1.98896  -0.00008   0.00106  -0.00197  -0.00092   1.98805
    A5        1.87156  -0.00012  -0.00095   0.00098   0.00001   1.87157
    A6        1.83578   0.00008   0.00007  -0.00036  -0.00029   1.83548
    A7        1.97260   0.00005   0.00059  -0.00012   0.00048   1.97308
    A8        1.90944  -0.00004  -0.00116   0.00124   0.00009   1.90953
    A9        1.87754   0.00011   0.00035   0.00032   0.00065   1.87819
   A10        1.89944   0.00011  -0.00046   0.00102   0.00056   1.89999
   A11        1.95602  -0.00014   0.00030  -0.00107  -0.00076   1.95526
   A12        1.94157  -0.00004   0.00051  -0.00037   0.00014   1.94171
   A13        1.86688   0.00003  -0.00061   0.00033  -0.00028   1.86660
   A14        1.90033  -0.00002  -0.00017  -0.00012  -0.00029   1.90004
   A15        1.89743   0.00007   0.00036   0.00026   0.00062   1.89805
   A16        1.90646   0.00012   0.00003   0.00025   0.00025   1.90671
   A17        1.91789  -0.00018  -0.00007  -0.00003  -0.00010   1.91780
   A18        1.95099   0.00001   0.00139  -0.00194  -0.00064   1.95034
   A19        1.84681   0.00007   0.00064   0.00077   0.00142   1.84824
   A20        1.98107  -0.00008  -0.00243  -0.00125  -0.00365   1.97742
   A21        1.85661   0.00005   0.00050   0.00244   0.00296   1.85956
   A22        1.99167  -0.00031   0.00011  -0.00094  -0.00083   1.99083
   A23        2.03246   0.00007   0.00164   0.00138   0.00286   2.03532
   A24        1.39098  -0.00006  -0.00164   0.00221   0.00055   1.39152
   A25        1.68720   0.00007  -0.00285  -0.00017  -0.00293   1.68427
   A26        1.63497  -0.00025  -0.00356  -0.00131  -0.00478   1.63018
   A27        1.61533   0.00007  -0.00004  -0.00141  -0.00145   1.61388
   A28        1.98271   0.00009   0.00027   0.00058   0.00085   1.98356
   A29        2.15222  -0.00019  -0.00036  -0.00067  -0.00104   2.15118
   A30        2.14754   0.00011   0.00010   0.00005   0.00015   2.14769
   A31        1.98056   0.00020   0.00125   0.00163   0.00288   1.98344
   A32        1.89283  -0.00034  -0.00079  -0.00061  -0.00139   1.89144
   A33        1.82824   0.00013  -0.00023  -0.00045  -0.00068   1.82756
   A34        1.97452   0.00000  -0.00005  -0.00087  -0.00091   1.97361
   A35        1.91144  -0.00013  -0.00001  -0.00021  -0.00022   1.91122
   A36        1.86733   0.00016  -0.00028   0.00048   0.00020   1.86754
   A37        1.93983  -0.00002   0.00028  -0.00055  -0.00027   1.93955
   A38        1.90968  -0.00010  -0.00020  -0.00059  -0.00079   1.90890
   A39        1.92880   0.00004   0.00007   0.00064   0.00071   1.92951
   A40        1.89688   0.00004  -0.00032   0.00019  -0.00013   1.89676
   A41        1.89434   0.00003   0.00017   0.00041   0.00058   1.89492
   A42        1.89342   0.00001  -0.00001  -0.00010  -0.00011   1.89332
   A43        1.95874   0.00010   0.00036   0.00148   0.00184   1.96058
   A44        1.94737   0.00011  -0.00030  -0.00145  -0.00176   1.94561
   A45        1.89234  -0.00018   0.00046  -0.00097  -0.00051   1.89183
   A46        1.91149  -0.00020  -0.00018   0.00003  -0.00015   1.91134
   A47        1.90147   0.00015  -0.00009   0.00042   0.00032   1.90179
   A48        1.84854   0.00003  -0.00027   0.00047   0.00020   1.84874
   A49        1.92227   0.00000  -0.00035   0.00034  -0.00001   1.92226
   A50        3.30252   0.00014  -0.00288  -0.00158  -0.00437   3.29815
   A51        3.25030  -0.00018  -0.00360  -0.00271  -0.00623   3.24407
   A52        3.50316  -0.00016  -0.02337   0.00729  -0.01615   3.48701
   A53        3.24597  -0.00036  -0.01284  -0.00395  -0.01682   3.22915
    D1       -0.80019   0.00015   0.00399   0.00493   0.00893  -0.79126
    D2       -2.99698   0.00023   0.00322   0.00572   0.00894  -2.98804
    D3        1.29104   0.00012   0.00322   0.00510   0.00832   1.29937
    D4        2.37581   0.00011   0.00358   0.00498   0.00854   2.38435
    D5        0.17903   0.00019   0.00282   0.00577   0.00855   0.18758
    D6       -1.81614   0.00007   0.00281   0.00515   0.00794  -1.80820
    D7        0.03032   0.00010  -0.00048   0.00111   0.00063   0.03094
    D8        3.13845   0.00015  -0.00010   0.00109   0.00101   3.13945
    D9        0.07003  -0.00019  -0.00167  -0.01401  -0.01563   0.05439
   D10       -3.03769  -0.00023  -0.00208  -0.01396  -0.01603  -3.05372
   D11       -3.11266   0.00010   0.00690   0.00077   0.00767  -3.10499
   D12        1.10939   0.00007   0.00776   0.00036   0.00812   1.11750
   D13       -1.01896   0.00011   0.00671   0.00104   0.00776  -1.01121
   D14       -0.97017  -0.00009   0.00692   0.00043   0.00735  -0.96283
   D15       -3.03131  -0.00011   0.00778   0.00002   0.00780  -3.02351
   D16        1.12353  -0.00007   0.00673   0.00071   0.00743   1.13096
   D17        1.12134   0.00006   0.00694   0.00162   0.00855   1.12989
   D18       -0.93980   0.00004   0.00780   0.00120   0.00900  -0.93080
   D19       -3.06815   0.00008   0.00675   0.00189   0.00864  -3.05951
   D20       -2.53177  -0.00007  -0.00072   0.00891   0.00820  -2.52356
   D21        1.73266  -0.00012  -0.00145   0.00786   0.00640   1.73906
   D22       -0.32452  -0.00007  -0.00284   0.00605   0.00319  -0.32134
   D23        1.54490   0.00009  -0.00177   0.01080   0.00904   1.55394
   D24       -0.47386   0.00004  -0.00251   0.00975   0.00724  -0.46662
   D25       -2.53104   0.00008  -0.00390   0.00795   0.00402  -2.52702
   D26       -0.56482   0.00003  -0.00093   0.00910   0.00818  -0.55664
   D27       -2.58358  -0.00002  -0.00167   0.00805   0.00638  -2.57720
   D28        1.64242   0.00002  -0.00305   0.00624   0.00316   1.64558
   D29        0.29433   0.00001   0.00168  -0.00964  -0.00790   0.28643
   D30       -2.70906  -0.00041  -0.01329  -0.01394  -0.02721  -2.73627
   D31        2.46029   0.00011   0.00089  -0.01183  -0.01089   2.44940
   D32       -0.54309  -0.00031  -0.01408  -0.01613  -0.03020  -0.57329
   D33       -1.79920   0.00019   0.00075  -0.01004  -0.00928  -1.80848
   D34        1.48059  -0.00023  -0.01423  -0.01434  -0.02859   1.45201
   D35       -0.20586   0.00010   0.00001   0.01299   0.01293  -0.19294
   D36       -2.96648  -0.00009  -0.02544   0.01951  -0.00598  -2.97246
   D37        1.94637  -0.00014  -0.00802  -0.00267  -0.01057   1.93581
   D38       -0.15661  -0.00014  -0.01131  -0.00422  -0.01539  -0.17200
   D39       -2.21009  -0.00003  -0.00675  -0.00327  -0.00987  -2.21996
   D40        2.18536  -0.00032  -0.00985  -0.01618  -0.02613   2.15923
   D41        0.03248  -0.00021  -0.00964  -0.01623  -0.02597   0.00651
   D42       -1.99671  -0.00019  -0.00941  -0.01539  -0.02491  -2.02161
   D43       -1.31780  -0.00016   0.01352  -0.02347  -0.00998  -1.32777
   D44        2.81251  -0.00005   0.01374  -0.02353  -0.00982   2.80268
   D45        0.78332  -0.00003   0.01396  -0.02268  -0.00876   0.77456
   D46       -0.71819   0.00001   0.00402   0.00939   0.01341  -0.70479
   D47       -2.92804   0.00014   0.00378   0.00980   0.01358  -2.91446
   D48        1.36585   0.00004   0.00455   0.00974   0.01429   1.38014
   D49        2.46295  -0.00011   0.00409   0.01047   0.01457   2.47752
   D50        0.25310   0.00002   0.00386   0.01089   0.01474   0.26785
   D51       -1.73619  -0.00008   0.00462   0.01082   0.01545  -1.72074
   D52       -3.08167  -0.00008  -0.00056   0.00252   0.00196  -3.07971
   D53        0.02050   0.00002  -0.00065   0.00142   0.00077   0.02127
   D54       -1.06103   0.00011  -0.00334  -0.00797  -0.01131  -1.07234
   D55        3.12719   0.00015  -0.00299  -0.00748  -0.01046   3.11672
   D56        1.04337   0.00016  -0.00289  -0.00738  -0.01027   1.03310
   D57        1.10509  -0.00020  -0.00343  -0.00817  -0.01161   1.09348
   D58       -0.98988  -0.00016  -0.00308  -0.00768  -0.01076  -1.00064
   D59       -3.07369  -0.00015  -0.00299  -0.00759  -0.01058  -3.08427
   D60       -3.09687  -0.00008  -0.00382  -0.00828  -0.01209  -3.10896
   D61        1.09135  -0.00005  -0.00346  -0.00778  -0.01125   1.08010
   D62       -0.99247  -0.00003  -0.00337  -0.00769  -0.01106  -1.00353
   D63       -0.56968  -0.00019  -0.00741   0.00183  -0.00558  -0.57526
   D64        1.60320  -0.00013  -0.00769   0.00103  -0.00666   1.59654
   D65       -2.66551  -0.00013  -0.00816   0.00183  -0.00633  -2.67183
   D66       -2.78301  -0.00018  -0.00840   0.00080  -0.00760  -2.79061
   D67       -0.61013  -0.00012  -0.00868   0.00000  -0.00868  -0.61882
   D68        1.40435  -0.00012  -0.00915   0.00080  -0.00835   1.39600
   D69        1.39372  -0.00013  -0.00817   0.00127  -0.00691   1.38681
   D70       -2.71659  -0.00007  -0.00846   0.00046  -0.00800  -2.72458
   D71       -0.70210  -0.00007  -0.00893   0.00127  -0.00766  -0.70977
         Item               Value     Threshold  Converged?
 Maximum Force            0.000413     0.000450     YES
 RMS     Force            0.000130     0.000300     YES
 Maximum Displacement     0.119731     0.001800     NO 
 RMS     Displacement     0.030237     0.001200     NO 
 Predicted change in Energy=-3.335722D-05
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Fri Jul  2 19:16:53 2021, MaxMem=  4294967296 cpu:         1.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.344932   -0.788517   -0.769180
      2          6           0       -1.901944   -2.037302   -0.035945
      3          6           0       -3.024661   -2.744044    0.714306
      4          1           0       -2.612510   -3.600160    1.236695
      5          1           0       -3.788880   -3.121311    0.042259
      6          1           0       -3.491717   -2.082735    1.437869
      7          7           0       -0.778806   -1.656587    0.833748
      8          1           0       -1.511528   -2.697313   -0.807961
      9          1           0       -0.116370   -2.417217    0.873905
     10          1           0       -1.107162   -1.524551    1.782088
     11          8           0       -3.435257   -0.799807   -1.480331
     12          1           0       -3.907184   -1.635201   -1.459920
     13          8           0       -1.679740    0.233506   -0.739391
     14         29           0        0.071324    0.140971    0.247730
     15         17           0        0.401699    2.388045    0.147389
     16          6           0        2.490680   -0.569256   -1.215553
     17          6           0        2.994902   -0.076258    0.123752
     18          6           0        4.270239   -0.765523    0.587109
     19          1           0        4.114206   -1.833233    0.714746
     20          1           0        4.582348   -0.344145    1.536642
     21          1           0        5.065940   -0.616777   -0.132647
     22          7           0        1.896272   -0.178163    1.099524
     23          1           0        3.189025    0.983512   -0.027197
     24          1           0        1.937134   -1.076643    1.561468
     25          1           0        2.035184    0.512214    1.823472
     26          8           0        3.443027   -0.779538   -2.090758
     27          1           0        3.064062   -1.037310   -2.937497
     28          8           0        1.314068   -0.713857   -1.470842
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.514376   0.000000
     3  C    2.546929   1.524091   0.000000
     4  H    3.464169   2.137064   1.084294   0.000000
     5  H    2.861005   2.177548   1.085361   1.743507   0.000000
     6  H    2.803781   2.168311   1.085825   1.765235   1.764844
     7  N    2.403263   1.470629   2.498138   2.702279   3.439828
     8  H    2.083163   1.088140   2.146870   2.491568   2.467586
     9  H    3.212301   2.039715   2.930946   2.785980   3.830758
    10  H    2.929640   2.049350   2.510801   2.621388   3.573270
    11  O    1.301796   2.443091   2.960587   3.987621   2.798698
    12  H    1.906470   2.492062   2.595310   3.578962   2.116379
    13  O    1.219794   2.387630   3.576010   4.412705   4.039089
    14  Cu   2.781429   2.952818   4.257479   4.709254   5.058248
    15  Cl   4.298212   4.992402   6.196747   6.791955   6.922789
    16  C    4.861118   4.779308   6.234825   6.422029   6.894052
    17  C    5.460629   5.277339   6.610672   6.715624   7.436309
    18  C    6.752816   6.332572   7.559517   7.471905   8.414036
    19  H    6.709242   6.066239   7.196736   6.974466   8.035556
    20  H    7.314471   6.883739   8.018874   7.903011   8.945574
    21  H    7.440140   7.111867   8.408354   8.350705   9.203864
    22  N    4.674654   4.378600   5.563068   5.661978   6.488519
    23  H    5.857927   5.919744   7.283845   7.501019   8.096021
    24  H    4.883751   4.267683   5.302577   5.212761   6.267049
    25  H    5.253490   5.045636   6.118456   6.233537   7.091893
    26  O    5.936928   5.862845   7.318379   7.463068   7.895197
    27  H    5.832727   5.837826   7.302134   7.497703   7.757887
    28  O    3.726417   3.762070   5.265083   5.574901   5.841694
                    6          7          8          9         10
     6  H    0.000000
     7  N    2.811841   0.000000
     8  H    3.056568   2.077306   0.000000
     9  H    3.438445   1.009452   2.203087   0.000000
    10  H    2.473087   1.012225   2.871800   1.613480   0.000000
    11  O    3.188258   3.625709   2.784483   4.378750   4.072918
    12  H    2.961432   3.879190   2.700426   4.519796   4.285205
    13  O    3.659057   2.618949   2.936442   3.474648   3.126734
    14  Cu   4.365383   2.073005   3.416981   2.640388   2.552851
    15  Cl   6.067282   4.268926   5.516701   4.887409   4.500813
    16  C    6.717168   4.008923   4.551091   3.818050   4.779426
    17  C    6.915858   4.152398   5.295841   3.965203   4.655595
    18  C    7.918763   5.133000   6.253548   4.696029   5.560625
    19  H    7.644294   4.897646   5.891872   4.273658   5.338276
    20  H    8.259721   5.564040   6.940453   5.178301   5.815852
    21  H    8.823211   6.014664   6.931649   5.577730   6.526673
    22  N    5.724710   3.067966   4.647334   3.019105   3.361439
    23  H    7.495373   4.843040   6.021068   4.827275   5.293498
    24  H    5.522674   2.870931   4.487097   2.546912   3.084970
    25  H    6.117932   3.688061   5.459365   3.756651   3.744926
    26  O    7.889247   5.210166   5.465441   4.913302   6.021479
    27  H    7.950786   5.419726   5.312867   5.152289   6.317516
    28  O    5.781869   3.252691   3.515324   3.231939   4.135352
                   11         12         13         14         15
    11  O    0.000000
    12  H    0.959696   0.000000
    13  O    2.167618   2.995453   0.000000
    14  Cu   4.020867   4.679678   2.012261   0.000000
    15  Cl   5.247295   6.110354   3.124229   2.273447   0.000000
    16  C    5.936328   6.490657   4.273589   2.915288   3.868731
    17  C    6.666600   7.251008   4.763743   2.934258   3.577437
    18  C    7.978105   8.474486   6.177371   4.309036   5.010384
    19  H    7.929738   8.313308   6.321055   4.523326   5.650115
    20  H    8.578564   9.094964   6.687881   4.716564   5.183891
    21  H    8.609304   9.127749   6.826076   5.066069   5.555405
    22  N    5.955443   6.507981   4.042146   2.039077   3.118612
    23  H    7.012343   7.698477   4.977410   3.241222   3.126081
    24  H    6.179949   6.602790   4.482435   2.586453   4.044904
    25  H    6.523975   7.120660   4.521792   2.545099   2.999379
    26  O    6.905348   7.426690   5.393997   4.205264   4.928749
    27  H    6.664900   7.151152   5.380548   4.526643   5.323322
    28  O    4.750113   5.301931   3.224191   2.286621   3.615645
                   16         17         18         19         20
    16  C    0.000000
    17  C    1.513614   0.000000
    18  C    2.540658   1.521929   0.000000
    19  H    2.821264   2.165428   1.086574   0.000000
    20  H    3.464149   2.141963   1.084705   1.764100   0.000000
    21  H    2.794085   2.155713   1.083196   1.761714   1.759180
    22  N    2.421953   1.472924   2.498655   2.794019   2.726468
    23  H    2.076286   1.087925   2.146046   3.056221   2.479841
    24  H    2.876753   2.046136   2.547460   2.455404   2.744873
    25  H    3.257718   2.038727   2.855989   3.324564   2.702530
    26  O    1.310408   2.366321   2.802757   3.071093   3.826964
    27  H    1.874282   3.209307   3.735182   3.882677   4.775311
    28  O    1.212640   2.403012   3.602329   3.724322   4.456826
                   21         22         23         24         25
    21  H    0.000000
    22  N    3.428910   0.000000
    23  H    2.468775   2.071280   0.000000
    24  H    3.587608   1.011102   2.887096   0.000000
    25  H    3.779749   1.009959   2.231243   1.613297   0.000000
    26  O    2.548439   3.596110   2.726013   3.961660   4.355668
    27  H    3.471535   4.289453   3.545305   4.638125   5.111403
    28  O    3.984562   2.689370   2.912153   3.116847   3.588281
                   26         27         28
    26  O    0.000000
    27  H    0.962823   0.000000
    28  O    2.218350   2.306117   0.000000
 Stoichiometry    C6H14ClCuN2O4(1+,2)
 Framework group  C1[X(C6H14ClCuN2O4)]
 Deg. of freedom    78
 Full point group                 C1      NOp   1
 RotChk:  IX=0 Diff= 8.40D-03
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        2.633270    0.082244    0.643874
      2          6           0        2.478851   -1.183997   -0.172289
      3          6           0        3.733536   -1.579739   -0.941709
      4          1           0        3.521967   -2.470231   -1.523049
      5          1           0        4.557780   -1.823074   -0.278824
      6          1           0        4.048783   -0.787925   -1.614513
      7          7           0        1.304829   -1.003061   -1.039286
      8          1           0        2.237808   -1.960903    0.550459
      9          1           0        0.825262   -1.885761   -1.138523
     10          1           0        1.601975   -0.742675   -1.971222
     11          8           0        3.695338    0.263975    1.374395
     12          1           0        4.338839   -0.445331    1.312700
     13          8           0        1.760635    0.934324    0.662970
     14         29           0        0.078257    0.524857   -0.362280
     15         17           0       -0.736699    2.634738   -0.132471
     16          6           0       -2.135597   -0.787416    1.007279
     17          6           0       -2.727507   -0.332322   -0.309367
     18          6           0       -3.818187   -1.252371   -0.838703
     19          1           0       -3.431402   -2.250025   -1.027714
     20          1           0       -4.209299   -0.849848   -1.766922
     21          1           0       -4.631440   -1.326762   -0.127086
     22          7           0       -1.627406   -0.129987   -1.267669
     23          1           0       -3.149859    0.647811   -0.098325
     24          1           0       -1.467788   -0.984576   -1.783933
     25          1           0       -1.909774    0.557970   -1.951043
     26          8           0       -3.024012   -1.255483    1.849182
     27          1           0       -2.602874   -1.477572    2.686049
     28          8           0       -0.957423   -0.687763    1.276486
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.7682237      0.3289895      0.2922720
 Leave Link  202 at Fri Jul  2 19:16:54 2021, MaxMem=  4294967296 cpu:         0.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l301.exe)
 Standard basis: 6-31++G(d,p) (6D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   387 symmetry adapted cartesian basis functions of A   symmetry.
 There are   384 symmetry adapted basis functions of A   symmetry.
   384 basis functions,   669 primitive gaussians,   387 cartesian basis functions
    71 alpha electrons       70 beta electrons
       nuclear repulsion energy      1566.0529937732 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   28 NActive=   28 NUniq=   28 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   28.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      28
 GePol: Total number of spheres                      =      28
 GePol: Number of exposed spheres                    =      28 (100.00%)
 GePol: Number of points                             =    2172
 GePol: Average weight of points                     =       0.14
 GePol: Minimum weight of points                     =   0.24D-09
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     135
 GePol: Fraction of low-weight points (<1% of avg)   =       6.22%
 GePol: Cavity surface area                          =    294.696 Ang**2
 GePol: Cavity volume                                =    305.301 Ang**3
 Leave Link  301 at Fri Jul  2 19:16:54 2021, MaxMem=  4294967296 cpu:         0.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   384 RedAO= T EigKep=  1.89D-06  NBF=   384
 NBsUse=   383 1.00D-06 EigRej=  7.09D-07 NBFU=   383
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   382   382   382   383   383 MxSgAt=    28 MxSgA2=    28.
 Leave Link  302 at Fri Jul  2 19:16:55 2021, MaxMem=  4294967296 cpu:        15.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Fri Jul  2 19:16:55 2021, MaxMem=  4294967296 cpu:         1.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l401.exe)
 Initial guess from the checkpoint file:  "/gpfs/scratch/acf6/Gau-24394.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999996   -0.001903   -0.001265    0.001699 Ang=  -0.33 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7529 S= 0.5015
 Generating alternative initial guess.
 ExpMin= 1.22D-02 ExpMax= 7.68D+04 ExpMxC= 1.15D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Harris En= -2748.05607057912    
 Leave Link  401 at Fri Jul  2 19:16:59 2021, MaxMem=  4294967296 cpu:        53.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=      476945 IEndB=      476945 NGot=  4294967296 MDV=  4294657148
 LenX=  4294657148 LenY=  4294506938
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 880000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    14152752.
 Iteration    1 A*A^-1 deviation from unit magnitude is 5.00D-15 for    149.
 Iteration    1 A*A^-1 deviation from orthogonality  is 3.85D-15 for   1623    491.
 Iteration    1 A^-1*A deviation from unit magnitude is 7.55D-15 for    152.
 Iteration    1 A^-1*A deviation from orthogonality  is 1.27D-10 for   1737   1717.
 Iteration    2 A*A^-1 deviation from unit magnitude is 8.77D-15 for    152.
 Iteration    2 A*A^-1 deviation from orthogonality  is 7.12D-15 for   1824    147.
 Iteration    2 A^-1*A deviation from unit magnitude is 1.22D-15 for     20.
 Iteration    2 A^-1*A deviation from orthogonality  is 5.00D-16 for   2172   1980.
 E= -2747.58948287919    
 DIIS: error= 2.92D-03 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2747.58948287919     IErMin= 1 ErrMin= 2.92D-03
 ErrMax= 2.92D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.77D-02 BMatP= 1.77D-02
 IDIUse=3 WtCom= 9.71D-01 WtEn= 2.92D-02
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=     0.465 Goal=   None    Shift=    0.000
 Gap=     0.466 Goal=   None    Shift=    0.000
 GapD=    0.465 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1.
 RMSDP=2.35D-03 MaxDP=3.01D-01              OVMax= 9.48D-03

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  2.35D-03    CP:  9.99D-01
 E= -2747.59148847957     Delta-E=       -0.002005600377 Rises=F Damp=F
 DIIS: error= 2.13D-04 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -2747.59148847957     IErMin= 2 ErrMin= 2.13D-04
 ErrMax= 2.13D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.43D-04 BMatP= 1.77D-02
 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.13D-03
 Coeff-Com: -0.338D-01 0.103D+01
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:     -0.337D-01 0.103D+01
 Gap=     0.332 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=2.32D-04 MaxDP=3.35D-02 DE=-2.01D-03 OVMax= 3.31D-03

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  9.50D-05    CP:  1.00D+00  1.09D+00
 E= -2747.59157406758     Delta-E=       -0.000085588010 Rises=F Damp=F
 DIIS: error= 6.12D-05 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2747.59157406758     IErMin= 3 ErrMin= 6.12D-05
 ErrMax= 6.12D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.37D-05 BMatP= 1.43D-04
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.503D-02-0.336D-01 0.104D+01
 Coeff:     -0.503D-02-0.336D-01 0.104D+01
 Gap=     0.332 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=9.08D-05 MaxDP=1.51D-02 DE=-8.56D-05 OVMax= 1.22D-03

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  3.12D-05    CP:  1.00D+00  1.10D+00  1.33D+00
 E= -2747.59157968427     Delta-E=       -0.000005616693 Rises=F Damp=F
 DIIS: error= 6.77D-05 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2747.59157968427     IErMin= 3 ErrMin= 6.12D-05
 ErrMax= 6.77D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.26D-05 BMatP= 1.37D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.784D-03-0.128D+00 0.569D+00 0.559D+00
 Coeff:      0.784D-03-0.128D+00 0.569D+00 0.559D+00
 Gap=     0.332 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=3.53D-05 MaxDP=4.87D-03 DE=-5.62D-06 OVMax= 4.68D-04

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  1.82D-05    CP:  1.00D+00  1.10D+00  1.31D+00  6.66D-01
 E= -2747.59158274023     Delta-E=       -0.000003055955 Rises=F Damp=F
 DIIS: error= 2.24D-05 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2747.59158274023     IErMin= 5 ErrMin= 2.24D-05
 ErrMax= 2.24D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.02D-07 BMatP= 1.26D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.476D-03-0.273D-01 0.634D-01 0.120D+00 0.844D+00
 Coeff:      0.476D-03-0.273D-01 0.634D-01 0.120D+00 0.844D+00
 Gap=     0.332 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=2.10D-05 MaxDP=2.90D-03 DE=-3.06D-06 OVMax= 5.41D-04

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  9.33D-06    CP:  1.00D+00  1.10D+00  1.35D+00  7.88D-01  6.78D-01
 E= -2747.59158346438     Delta-E=       -0.000000724158 Rises=F Damp=F
 DIIS: error= 2.21D-05 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2747.59158346438     IErMin= 6 ErrMin= 2.21D-05
 ErrMax= 2.21D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.07D-07 BMatP= 7.02D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.690D-04 0.379D-01-0.199D+00-0.162D+00 0.458D+00 0.866D+00
 Coeff:     -0.690D-04 0.379D-01-0.199D+00-0.162D+00 0.458D+00 0.866D+00
 Gap=     0.332 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=1.02D-05 MaxDP=1.11D-03 DE=-7.24D-07 OVMax= 7.02D-04

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  4.92D-06    CP:  1.00D+00  1.10D+00  1.35D+00  8.09D-01  1.10D+00
                    CP:  1.11D+00
 E= -2747.59158419979     Delta-E=       -0.000000735407 Rises=F Damp=F
 DIIS: error= 1.75D-05 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2747.59158419979     IErMin= 7 ErrMin= 1.75D-05
 ErrMax= 1.75D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.65D-07 BMatP= 5.07D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.196D-03 0.170D-01-0.549D-01-0.705D-01-0.263D+00 0.143D+00
 Coeff-Com:  0.123D+01
 Coeff:     -0.196D-03 0.170D-01-0.549D-01-0.705D-01-0.263D+00 0.143D+00
 Coeff:      0.123D+01
 Gap=     0.332 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=1.50D-05 MaxDP=2.19D-03 DE=-7.35D-07 OVMax= 8.45D-04

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  4.16D-06    CP:  1.00D+00  1.11D+00  1.35D+00  9.15D-01  1.04D+00
                    CP:  2.04D+00  1.37D+00
 E= -2747.59158489017     Delta-E=       -0.000000690384 Rises=F Damp=F
 DIIS: error= 1.51D-05 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2747.59158489017     IErMin= 8 ErrMin= 1.51D-05
 ErrMax= 1.51D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.91D-07 BMatP= 2.65D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.580D-04-0.255D-01 0.155D+00 0.111D+00-0.594D+00-0.767D+00
 Coeff-Com:  0.766D+00 0.136D+01
 Coeff:     -0.580D-04-0.255D-01 0.155D+00 0.111D+00-0.594D+00-0.767D+00
 Coeff:      0.766D+00 0.136D+01
 Gap=     0.332 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=1.54D-05 MaxDP=1.55D-03 DE=-6.90D-07 OVMax= 1.34D-03

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  2.68D-06    CP:  1.00D+00  1.11D+00  1.33D+00  9.88D-01  1.31D+00
                    CP:  2.85D+00  2.74D+00  2.31D+00
 E= -2747.59158566665     Delta-E=       -0.000000776479 Rises=F Damp=F
 DIIS: error= 8.94D-06 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2747.59158566665     IErMin= 9 ErrMin= 8.94D-06
 ErrMax= 8.94D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.04D-08 BMatP= 1.91D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.143D-03-0.336D-01 0.156D+00 0.139D+00-0.175D+00-0.655D+00
 Coeff-Com: -0.531D+00 0.899D+00 0.120D+01
 Coeff:      0.143D-03-0.336D-01 0.156D+00 0.139D+00-0.175D+00-0.655D+00
 Coeff:     -0.531D+00 0.899D+00 0.120D+01
 Gap=     0.332 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=1.83D-05 MaxDP=2.32D-03 DE=-7.76D-07 OVMax= 1.42D-03

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  1.14D-05    CP:  1.00D+00  1.11D+00  1.33D+00  1.10D+00  1.30D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  1.35D+00
 E= -2747.59158607428     Delta-E=       -0.000000407623 Rises=F Damp=F
 DIIS: error= 3.19D-06 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2747.59158607428     IErMin=10 ErrMin= 3.19D-06
 ErrMax= 3.19D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.66D-08 BMatP= 9.04D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.818D-04-0.795D-02 0.254D-01 0.310D-01 0.913D-01-0.723D-01
 Coeff-Com: -0.465D+00 0.319D-01 0.520D+00 0.845D+00
 Coeff:      0.818D-04-0.795D-02 0.254D-01 0.310D-01 0.913D-01-0.723D-01
 Coeff:     -0.465D+00 0.319D-01 0.520D+00 0.845D+00
 Gap=     0.332 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=5.37D-06 MaxDP=6.92D-04 DE=-4.08D-07 OVMax= 4.56D-04

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  1.54D-06    CP:  1.00D+00  1.11D+00  1.33D+00  1.13D+00  1.34D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  1.67D+00  1.35D+00
 E= -2747.59158611227     Delta-E=       -0.000000037994 Rises=F Damp=F
 DIIS: error= 1.22D-06 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2747.59158611227     IErMin=11 ErrMin= 1.22D-06
 ErrMax= 1.22D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.07D-09 BMatP= 1.66D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.318D-06 0.300D-02-0.166D-01-0.127D-01 0.455D-01 0.802D-01
 Coeff-Com: -0.330D-01-0.122D+00-0.618D-01 0.222D+00 0.896D+00
 Coeff:     -0.318D-06 0.300D-02-0.166D-01-0.127D-01 0.455D-01 0.802D-01
 Coeff:     -0.330D-01-0.122D+00-0.618D-01 0.222D+00 0.896D+00
 Gap=     0.332 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=1.26D-06 MaxDP=1.90D-04 DE=-3.80D-08 OVMax= 7.46D-05

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  4.67D-07    CP:  1.00D+00  1.11D+00  1.33D+00  1.14D+00  1.35D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  1.74D+00  1.42D+00
                    CP:  1.18D+00
 E= -2747.59158611521     Delta-E=       -0.000000002937 Rises=F Damp=F
 DIIS: error= 1.00D-06 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2747.59158611521     IErMin=12 ErrMin= 1.00D-06
 ErrMax= 1.00D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.90D-10 BMatP= 2.07D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.788D-05 0.182D-02-0.822D-02-0.739D-02 0.701D-02 0.344D-01
 Coeff-Com:  0.336D-01-0.456D-01-0.721D-01-0.413D-02 0.325D+00 0.735D+00
 Coeff:     -0.788D-05 0.182D-02-0.822D-02-0.739D-02 0.701D-02 0.344D-01
 Coeff:      0.336D-01-0.456D-01-0.721D-01-0.413D-02 0.325D+00 0.735D+00
 Gap=     0.332 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=3.86D-07 MaxDP=7.74D-05 DE=-2.94D-09 OVMax= 2.47D-05

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  1.93D-07    CP:  1.00D+00  1.11D+00  1.33D+00  1.14D+00  1.35D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  1.75D+00  1.42D+00
                    CP:  1.24D+00  1.06D+00
 E= -2747.59158611621     Delta-E=       -0.000000001006 Rises=F Damp=F
 DIIS: error= 9.03D-07 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2747.59158611621     IErMin=13 ErrMin= 9.03D-07
 ErrMax= 9.03D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.04D-10 BMatP= 8.90D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.173D-05-0.220D-02 0.118D-01 0.930D-02-0.293D-01-0.561D-01
 Coeff-Com:  0.138D-01 0.843D-01 0.523D-01-0.138D+00-0.609D+00-0.130D+00
 Coeff-Com:  0.179D+01
 Coeff:      0.173D-05-0.220D-02 0.118D-01 0.930D-02-0.293D-01-0.561D-01
 Coeff:      0.138D-01 0.843D-01 0.523D-01-0.138D+00-0.609D+00-0.130D+00
 Coeff:      0.179D+01
 Gap=     0.332 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=4.92D-07 MaxDP=8.99D-05 DE=-1.01D-09 OVMax= 5.45D-05

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  1.69D-07    CP:  1.00D+00  1.11D+00  1.33D+00  1.14D+00  1.36D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  1.74D+00  1.42D+00
                    CP:  1.32D+00  1.33D+00  2.44D+00
 E= -2747.59158611837     Delta-E=       -0.000000002155 Rises=F Damp=F
 DIIS: error= 7.03D-07 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -2747.59158611837     IErMin=14 ErrMin= 7.03D-07
 ErrMax= 7.03D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.94D-10 BMatP= 6.04D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.822D-05-0.278D-02 0.133D-01 0.115D-01-0.205D-01-0.577D-01
 Coeff-Com: -0.299D-01 0.864D-01 0.942D-01-0.620D-01-0.610D+00-0.784D+00
 Coeff-Com:  0.879D+00 0.148D+01
 Coeff:      0.822D-05-0.278D-02 0.133D-01 0.115D-01-0.205D-01-0.577D-01
 Coeff:     -0.299D-01 0.864D-01 0.942D-01-0.620D-01-0.610D+00-0.784D+00
 Coeff:      0.879D+00 0.148D+01
 Gap=     0.332 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=8.34D-07 MaxDP=1.30D-04 DE=-2.15D-09 OVMax= 7.78D-05

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  2.48D-07    CP:  1.00D+00  1.11D+00  1.33D+00  1.14D+00  1.37D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  1.74D+00  1.42D+00
                    CP:  1.43D+00  1.80D+00  3.00D+00  2.19D+00
 E= -2747.59158612026     Delta-E=       -0.000000001891 Rises=F Damp=F
 DIIS: error= 3.79D-07 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -2747.59158612026     IErMin=15 ErrMin= 3.79D-07
 ErrMax= 3.79D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.81D-10 BMatP= 3.94D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.369D-05 0.551D-04-0.128D-02-0.295D-03 0.114D-01 0.105D-01
 Coeff-Com: -0.334D-01-0.128D-01 0.182D-01 0.720D-01 0.103D+00-0.392D+00
 Coeff-Com: -0.869D+00 0.928D+00 0.117D+01
 Coeff:      0.369D-05 0.551D-04-0.128D-02-0.295D-03 0.114D-01 0.105D-01
 Coeff:     -0.334D-01-0.128D-01 0.182D-01 0.720D-01 0.103D+00-0.392D+00
 Coeff:     -0.869D+00 0.928D+00 0.117D+01
 Gap=     0.332 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=8.08D-07 MaxDP=1.25D-04 DE=-1.89D-09 OVMax= 7.28D-05

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  1.29D-07    CP:  1.00D+00  1.11D+00  1.33D+00  1.14D+00  1.38D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  1.74D+00  1.42D+00
                    CP:  1.52D+00  2.20D+00  3.00D+00  3.00D+00  2.22D+00
 E= -2747.59158612123     Delta-E=       -0.000000000968 Rises=F Damp=F
 DIIS: error= 1.15D-07 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -2747.59158612123     IErMin=16 ErrMin= 1.15D-07
 ErrMax= 1.15D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.29D-11 BMatP= 1.81D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.133D-05 0.791D-03-0.403D-02-0.327D-02 0.890D-02 0.186D-01
 Coeff-Com: -0.767D-03-0.280D-01-0.197D-01 0.359D-01 0.197D+00 0.114D+00
 Coeff-Com: -0.472D+00-0.168D+00 0.310D+00 0.101D+01
 Coeff:     -0.133D-05 0.791D-03-0.403D-02-0.327D-02 0.890D-02 0.186D-01
 Coeff:     -0.767D-03-0.280D-01-0.197D-01 0.359D-01 0.197D+00 0.114D+00
 Coeff:     -0.472D+00-0.168D+00 0.310D+00 0.101D+01
 Gap=     0.332 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=2.60D-07 MaxDP=3.84D-05 DE=-9.68D-10 OVMax= 2.20D-05

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  6.36D-08    CP:  1.00D+00  1.11D+00  1.33D+00  1.14D+00  1.38D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  1.75D+00  1.42D+00
                    CP:  1.54D+00  2.27D+00  3.00D+00  3.00D+00  2.61D+00
                    CP:  1.40D+00
 E= -2747.59158612133     Delta-E=       -0.000000000106 Rises=F Damp=F
 DIIS: error= 2.68D-08 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -2747.59158612133     IErMin=17 ErrMin= 2.68D-08
 ErrMax= 2.68D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.87D-12 BMatP= 2.29D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.696D-06 0.157D-03-0.691D-03-0.647D-03 0.483D-03 0.250D-02
 Coeff-Com:  0.395D-02-0.449D-02-0.583D-02-0.115D-02 0.289D-01 0.680D-01
 Coeff-Com:  0.112D-03-0.138D+00-0.666D-01 0.198D+00 0.915D+00
 Coeff:     -0.696D-06 0.157D-03-0.691D-03-0.647D-03 0.483D-03 0.250D-02
 Coeff:      0.395D-02-0.449D-02-0.583D-02-0.115D-02 0.289D-01 0.680D-01
 Coeff:      0.112D-03-0.138D+00-0.666D-01 0.198D+00 0.915D+00
 Gap=     0.332 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=5.58D-08 MaxDP=7.69D-06 DE=-1.06D-10 OVMax= 2.81D-06

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  1.70D-08    CP:  1.00D+00  1.11D+00  1.33D+00  1.14D+00  1.38D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  1.75D+00  1.42D+00
                    CP:  1.54D+00  2.28D+00  3.00D+00  3.00D+00  2.68D+00
                    CP:  1.50D+00  1.19D+00
 E= -2747.59158612133     Delta-E=        0.000000000003 Rises=F Damp=F
 DIIS: error= 2.22D-08 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=17 EnMin= -2747.59158612133     IErMin=18 ErrMin= 2.22D-08
 ErrMax= 2.22D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.95D-13 BMatP= 2.87D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.186D-06-0.162D-03 0.841D-03 0.665D-03-0.210D-02-0.394D-02
 Coeff-Com:  0.100D-02 0.592D-02 0.351D-02-0.913D-02-0.419D-01-0.138D-01
 Coeff-Com:  0.115D+00 0.126D-01-0.871D-01-0.209D+00 0.178D+00 0.105D+01
 Coeff:      0.186D-06-0.162D-03 0.841D-03 0.665D-03-0.210D-02-0.394D-02
 Coeff:      0.100D-02 0.592D-02 0.351D-02-0.913D-02-0.419D-01-0.138D-01
 Coeff:      0.115D+00 0.126D-01-0.871D-01-0.209D+00 0.178D+00 0.105D+01
 Gap=     0.332 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=6.03D-08 MaxDP=7.48D-06 DE= 2.73D-12 OVMax= 7.32D-07

 Cycle  19  Pass 1  IDiag  1:
 RMSU=  1.09D-08    CP:  1.00D+00  1.11D+00  1.33D+00  1.14D+00  1.38D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  1.75D+00  1.42D+00
                    CP:  1.54D+00  2.30D+00  3.00D+00  3.00D+00  2.72D+00
                    CP:  1.53D+00  1.28D+00  1.52D+00
 E= -2747.59158612134     Delta-E=       -0.000000000011 Rises=F Damp=F
 DIIS: error= 1.79D-08 at cycle  19 NSaved=  19.
 NSaved=19 IEnMin=19 EnMin= -2747.59158612134     IErMin=19 ErrMin= 1.79D-08
 ErrMax= 1.79D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.97D-13 BMatP= 7.95D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.123D-06-0.509D-04 0.250D-03 0.212D-03-0.461D-03-0.105D-02
 Coeff-Com: -0.366D-03 0.175D-02 0.135D-02-0.152D-02-0.115D-01-0.113D-01
 Coeff-Com:  0.212D-01 0.200D-01-0.763D-02-0.635D-01-0.855D-01 0.204D+00
 Coeff-Com:  0.934D+00
 Coeff:      0.123D-06-0.509D-04 0.250D-03 0.212D-03-0.461D-03-0.105D-02
 Coeff:     -0.366D-03 0.175D-02 0.135D-02-0.152D-02-0.115D-01-0.113D-01
 Coeff:      0.212D-01 0.200D-01-0.763D-02-0.635D-01-0.855D-01 0.204D+00
 Coeff:      0.934D+00
 Gap=     0.332 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=1.59D-08 MaxDP=1.85D-06 DE=-1.09D-11 OVMax= 4.39D-07

 Cycle  20  Pass 1  IDiag  1:
 RMSU=  5.10D-09    CP:  1.00D+00  1.11D+00  1.33D+00  1.14D+00  1.38D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  1.75D+00  1.42D+00
                    CP:  1.54D+00  2.31D+00  3.00D+00  3.00D+00  2.73D+00
                    CP:  1.54D+00  1.32D+00  1.85D+00  1.41D+00
 E= -2747.59158612128     Delta-E=        0.000000000057 Rises=F Damp=F
 DIIS: error= 1.58D-08 at cycle  20 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2747.59158612134     IErMin=20 ErrMin= 1.58D-08
 ErrMax= 1.58D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.04D-13 BMatP= 2.97D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.598D-07 0.681D-04-0.359D-03-0.277D-03 0.956D-03 0.171D-02
 Coeff-Com: -0.670D-03-0.248D-02-0.140D-02 0.428D-02 0.182D-01 0.347D-02
 Coeff-Com: -0.528D-01-0.251D-03 0.427D-01 0.899D-01-0.124D+00-0.470D+00
 Coeff-Com:  0.272D+00 0.122D+01
 Coeff:     -0.598D-07 0.681D-04-0.359D-03-0.277D-03 0.956D-03 0.171D-02
 Coeff:     -0.670D-03-0.248D-02-0.140D-02 0.428D-02 0.182D-01 0.347D-02
 Coeff:     -0.528D-01-0.251D-03 0.427D-01 0.899D-01-0.124D+00-0.470D+00
 Coeff:      0.272D+00 0.122D+01
 Gap=     0.332 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=2.99D-08 MaxDP=3.74D-06 DE= 5.73D-11 OVMax= 6.18D-07

 Cycle  21  Pass 1  IDiag  1:
 Restarting incremental Fock formation.
 E= -2747.59158612117     Delta-E=        0.000000000110 Rises=F Damp=F
 DIIS: error= 1.29D-08 at cycle  21 NSaved=  20.
 NSaved=20 IEnMin=18 EnMin= -2747.59158612134     IErMin=20 ErrMin= 1.29D-08
 ErrMax= 1.29D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.24D-13 BMatP= 2.04D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.106D-04-0.458D-04-0.454D-04-0.302D-04 0.665D-04 0.555D-03
 Coeff-Com: -0.294D-03-0.402D-03-0.710D-03 0.113D-02 0.673D-02 0.708D-02
 Coeff-Com: -0.156D-01-0.132D-01 0.111D-01 0.122D+00 0.644D-01-0.943D+00
 Coeff-Com: -0.563D+00 0.232D+01
 Coeff:      0.106D-04-0.458D-04-0.454D-04-0.302D-04 0.665D-04 0.555D-03
 Coeff:     -0.294D-03-0.402D-03-0.710D-03 0.113D-02 0.673D-02 0.708D-02
 Coeff:     -0.156D-01-0.132D-01 0.111D-01 0.122D+00 0.644D-01-0.943D+00
 Coeff:     -0.563D+00 0.232D+01
 Gap=     0.332 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=5.26D-08 MaxDP=6.78D-06 DE= 1.10D-10 OVMax= 1.14D-06

 Cycle  22  Pass 1  IDiag  1:
 RMSU=  2.97D-08    CP:  1.00D+00
 E= -2747.59158612129     Delta-E=       -0.000000000120 Rises=F Damp=F
 DIIS: error= 7.37D-09 at cycle  22 NSaved=  20.
 NSaved=20 IEnMin=17 EnMin= -2747.59158612134     IErMin=20 ErrMin= 7.37D-09
 ErrMax= 7.37D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.93D-14 BMatP= 1.24D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Large coefficients: NSaved= 20 BigCof=    0.00 CofMax=   10.00 Det=-7.48D-15
 Inversion failed.  Reducing to 19 matrices.
 Large coefficients: NSaved= 19 BigCof=    0.00 CofMax=   10.00 Det=-7.54D-15
 Inversion failed.  Reducing to 18 matrices.
 Large coefficients: NSaved= 18 BigCof=    0.00 CofMax=   10.00 Det=-7.62D-15
 Inversion failed.  Reducing to 17 matrices.
 Large coefficients: NSaved= 17 BigCof=    0.00 CofMax=   10.00 Det=-7.71D-15
 Inversion failed.  Reducing to 16 matrices.
 Large coefficients: NSaved= 16 BigCof=    0.00 CofMax=   10.00 Det=-8.08D-15
 Inversion failed.  Reducing to 15 matrices.
 Coeff-Com:  0.883D-04-0.500D-05-0.371D-03-0.112D-02 0.183D-02 0.815D-02
 Coeff-Com: -0.492D-02-0.102D-01-0.142D-01 0.613D-01 0.156D+00-0.281D+00
 Coeff-Com: -0.637D+00 0.232D+00 0.149D+01
 Coeff:      0.883D-04-0.500D-05-0.371D-03-0.112D-02 0.183D-02 0.815D-02
 Coeff:     -0.492D-02-0.102D-01-0.142D-01 0.613D-01 0.156D+00-0.281D+00
 Coeff:     -0.637D+00 0.232D+00 0.149D+01
 Gap=     0.332 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=4.04D-08 MaxDP=4.77D-06 DE=-1.20D-10 OVMax= 9.82D-07

 Cycle  23  Pass 1  IDiag  1:
 RMSU=  8.85D-09    CP:  1.00D+00  1.71D+00
 E= -2747.59158612109     Delta-E=        0.000000000198 Rises=F Damp=F
 DIIS: error= 2.74D-09 at cycle  23 NSaved=  16.
 NSaved=16 IEnMin=12 EnMin= -2747.59158612134     IErMin=16 ErrMin= 2.74D-09
 ErrMax= 2.74D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.38D-14 BMatP= 4.93D-14
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Large coefficients: NSaved= 16 BigCof=    0.00 CofMax=   10.00 Det=-6.51D-15
 Inversion failed.  Reducing to 15 matrices.
 Coeff-Com: -0.539D-04 0.936D-04 0.923D-04-0.209D-04 0.318D-03 0.250D-03
 Coeff-Com: -0.341D-03-0.459D-02-0.918D-02 0.294D-01 0.171D+00-0.482D-01
 Coeff-Com: -0.618D+00 0.481D+00 0.998D+00
 Coeff:     -0.539D-04 0.936D-04 0.923D-04-0.209D-04 0.318D-03 0.250D-03
 Coeff:     -0.341D-03-0.459D-02-0.918D-02 0.294D-01 0.171D+00-0.482D-01
 Coeff:     -0.618D+00 0.481D+00 0.998D+00
 Gap=     0.332 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=2.16D-08 MaxDP=2.87D-06 DE= 1.98D-10 OVMax= 3.92D-07

 Cycle  24  Pass 1  IDiag  1:
 RMSU=  2.95D-09    CP:  1.00D+00  2.02D+00  1.63D+00
 E= -2747.59158612117     Delta-E=       -0.000000000072 Rises=F Damp=F
 DIIS: error= 8.61D-10 at cycle  24 NSaved=  16.
 NSaved=16 IEnMin=11 EnMin= -2747.59158612134     IErMin=16 ErrMin= 8.61D-10
 ErrMax= 8.61D-10  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.21D-15 BMatP= 1.38D-14
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Large coefficients: NSaved= 16 BigCof=    0.00 CofMax=   10.00 Det=-6.40D-15
 Inversion failed.  Reducing to 15 matrices.
 Coeff-Com:  0.100D-03 0.113D-04-0.130D-02-0.204D-02 0.322D-02 0.337D-02
 Coeff-Com: -0.130D-02-0.285D-01-0.215D-01 0.193D+00 0.143D+00-0.420D+00
 Coeff-Com: -0.110D+00 0.428D+00 0.815D+00
 Coeff:      0.100D-03 0.113D-04-0.130D-02-0.204D-02 0.322D-02 0.337D-02
 Coeff:     -0.130D-02-0.285D-01-0.215D-01 0.193D+00 0.143D+00-0.420D+00
 Coeff:     -0.110D+00 0.428D+00 0.815D+00
 Gap=     0.332 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=7.62D-09 MaxDP=1.19D-06 DE=-7.19D-11 OVMax= 1.23D-07

 Cycle  25  Pass 1  IDiag  1:
 RMSU=  1.37D-09    CP:  1.00D+00  2.12D+00  1.84D+00  1.37D+00
 E= -2747.59158612123     Delta-E=       -0.000000000063 Rises=F Damp=F
 DIIS: error= 4.94D-10 at cycle  25 NSaved=  16.
 NSaved=16 IEnMin=10 EnMin= -2747.59158612134     IErMin=16 ErrMin= 4.94D-10
 ErrMax= 4.94D-10  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.55D-16 BMatP= 4.21D-15
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Large coefficients: NSaved= 16 BigCof=    0.00 CofMax=   10.00 Det=-2.31D-15
 Inversion failed.  Reducing to 15 matrices.
 Coeff-Com:  0.676D-04 0.393D-04-0.342D-03-0.109D-03 0.357D-03 0.178D-02
 Coeff-Com: -0.127D-02-0.130D-01-0.684D-02 0.437D-01 0.603D-01-0.157D+00
 Coeff-Com: -0.863D-01 0.206D+00 0.953D+00
 Coeff:      0.676D-04 0.393D-04-0.342D-03-0.109D-03 0.357D-03 0.178D-02
 Coeff:     -0.127D-02-0.130D-01-0.684D-02 0.437D-01 0.603D-01-0.157D+00
 Coeff:     -0.863D-01 0.206D+00 0.953D+00
 Gap=     0.332 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=1.06D-09 MaxDP=8.20D-08 DE=-6.28D-11 OVMax= 3.06D-08

 Error on total polarization charges =  0.01460
 SCF Done:  E(UBHandHLYP) =  -2747.59158612     A.U. after   25 cycles
            NFock= 25  Conv=0.11D-08     -V/T= 2.0031
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7530 S= 0.5015
 <L.S>= 0.000000000000E+00
 KE= 2.739169556344D+03 PE=-9.639420327069D+03 EE= 2.586606190831D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7530,   after     0.7500
 Leave Link  502 at Fri Jul  2 19:20:42 2021, MaxMem=  4294967296 cpu:      3549.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   383
 NBasis=   384 NAE=    71 NBE=    70 NFC=     0 NFV=     0
 NROrb=    383 NOA=    71 NOB=    70 NVA=   312 NVB=   313

 **** Warning!!: The largest alpha MO coefficient is  0.14004253D+03


 **** Warning!!: The largest beta MO coefficient is  0.13676402D+03

 Leave Link  801 at Fri Jul  2 19:20:42 2021, MaxMem=  4294967296 cpu:         0.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1101.exe)
 Using compressed storage, NAtomX=    28.
 Will process     29 centers per pass.
 Leave Link 1101 at Fri Jul  2 19:20:43 2021, MaxMem=  4294967296 cpu:        11.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Fri Jul  2 19:20:43 2021, MaxMem=  4294967296 cpu:         1.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    28.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966968.
 G2DrvN: will do    29 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     255
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Fri Jul  2 19:25:10 2021, MaxMem=  4294967296 cpu:      4221.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294966246 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 880000000 NMat=  87 IRICut=     217 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=   87 NMatS0=     87 NMatT0=    0 NMatD0=   87 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are    87 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
     84 vectors produced by pass  0 Test12= 5.06D-14 1.15D-09 XBig12= 1.17D+02 2.61D+00.
 AX will form    84 AO Fock derivatives at one time.
     84 vectors produced by pass  1 Test12= 5.06D-14 1.15D-09 XBig12= 1.12D+01 5.02D-01.
     84 vectors produced by pass  2 Test12= 5.06D-14 1.15D-09 XBig12= 2.54D-01 1.49D-01.
     84 vectors produced by pass  3 Test12= 5.06D-14 1.15D-09 XBig12= 3.29D-03 5.29D-03.
     84 vectors produced by pass  4 Test12= 5.06D-14 1.15D-09 XBig12= 3.65D-05 5.26D-04.
     84 vectors produced by pass  5 Test12= 5.06D-14 1.15D-09 XBig12= 3.56D-07 4.07D-05.
     80 vectors produced by pass  6 Test12= 5.06D-14 1.15D-09 XBig12= 3.96D-09 4.51D-06.
     28 vectors produced by pass  7 Test12= 5.06D-14 1.15D-09 XBig12= 4.05D-11 4.68D-07.
      4 vectors produced by pass  8 Test12= 5.06D-14 1.15D-09 XBig12= 3.10D-13 2.56D-08.
      3 vectors produced by pass  9 Test12= 5.06D-14 1.15D-09 XBig12= 4.52D-15 3.77D-09.
      1 vectors produced by pass 10 Test12= 5.06D-14 1.15D-09 XBig12= 1.21D-15 2.86D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 7.11D-15
 Solved reduced A of dimension   620 with    87 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      155.88 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Fri Jul  2 19:43:01 2021, MaxMem=  4294967296 cpu:     17098.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     255
 Leave Link  701 at Fri Jul  2 19:43:11 2021, MaxMem=  4294967296 cpu:       144.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Fri Jul  2 19:43:11 2021, MaxMem=  4294967296 cpu:         0.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Fri Jul  2 19:46:46 2021, MaxMem=  4294967296 cpu:      3421.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l716.exe)
 Dipole        = 1.63456700D+00-5.95018930D+00-2.14844906D+00
 Polarizability= 1.74837612D+02-7.37332369D+00 1.53124046D+02
                 5.05794653D+00 2.07775262D+00 1.39672272D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000010813    0.000007738    0.000004454
      2        6          -0.000012710   -0.000010221    0.000067807
      3        6           0.000030327    0.000011310    0.000024689
      4        1           0.000002617    0.000011743   -0.000003970
      5        1          -0.000014996   -0.000010903    0.000028204
      6        1           0.000005414   -0.000034265   -0.000002203
      7        7          -0.000000426    0.000055957    0.000025670
      8        1           0.000016571   -0.000002565    0.000027295
      9        1          -0.000045377   -0.000008727    0.000078788
     10        1          -0.000007430   -0.000005774    0.000022238
     11        8           0.000012516   -0.000063566   -0.000033042
     12        1           0.000007139   -0.000033607    0.000005794
     13        8          -0.000068025    0.000014787   -0.000041748
     14       29           0.000051710   -0.000017919    0.000002501
     15       17          -0.000015497   -0.000027095   -0.000032703
     16        6           0.000011408   -0.000010214   -0.000054024
     17        6           0.000001532    0.000019058   -0.000022095
     18        6          -0.000005025    0.000014198   -0.000022580
     19        1          -0.000008488    0.000003560   -0.000003179
     20        1          -0.000004384    0.000021461   -0.000008096
     21        1          -0.000003072    0.000014717   -0.000016665
     22        7          -0.000012134    0.000015019    0.000005275
     23        1          -0.000001956    0.000017228   -0.000013767
     24        1           0.000040226    0.000010402    0.000004739
     25        1          -0.000001588    0.000003633   -0.000003835
     26        8          -0.000008544    0.000006265   -0.000005635
     27        1          -0.000002542   -0.000013942   -0.000006551
     28        8           0.000021919    0.000011724   -0.000027361
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000078788 RMS     0.000024741
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Leave Link  716 at Fri Jul  2 19:46:46 2021, MaxMem=  4294967296 cpu:         2.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.000131117 RMS     0.000034480
 Search for a local minimum.
 Step number  14 out of a maximum of  162
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .34480D-04 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Second derivative matrix not updated -- analytic derivatives used.
 DE= -4.27D-05 DEPred=-3.34D-05 R= 1.28D+00
 TightC=F SS=  1.41D+00  RLast= 1.06D-01 DXNew= 7.1352D-01 3.1669D-01
 Trust test= 1.28D+00 RLast= 1.06D-01 DXMaxT set to 4.24D-01
 ITU=  1  1  0  0  0  0 -1  0  0  0  1  0  0  0
     Eigenvalues ---    0.00181   0.00216   0.00266   0.00268   0.00284
     Eigenvalues ---    0.00435   0.00861   0.01213   0.01380   0.01718
     Eigenvalues ---    0.01943   0.02116   0.02842   0.03283   0.03709
     Eigenvalues ---    0.03900   0.04006   0.04182   0.04537   0.04685
     Eigenvalues ---    0.04730   0.04755   0.04834   0.04905   0.04975
     Eigenvalues ---    0.05338   0.05527   0.05790   0.05815   0.05925
     Eigenvalues ---    0.06136   0.07205   0.08593   0.09441   0.09567
     Eigenvalues ---    0.10875   0.11527   0.12958   0.13379   0.13794
     Eigenvalues ---    0.13910   0.14225   0.15637   0.15912   0.16320
     Eigenvalues ---    0.16695   0.17977   0.18075   0.20034   0.21298
     Eigenvalues ---    0.24660   0.24727   0.25952   0.29632   0.30530
     Eigenvalues ---    0.31741   0.34093   0.34210   0.36037   0.36111
     Eigenvalues ---    0.36136   0.36186   0.36233   0.36372   0.36786
     Eigenvalues ---    0.37015   0.37290   0.47003   0.47413   0.47832
     Eigenvalues ---    0.48069   0.49780   0.51138   0.55249   0.56061
     Eigenvalues ---    0.75761   0.83111   0.89710
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    14   13   12   11
 RFO step:  Lambda=-1.07249819D-06.
 NNeg= 0 NP= 4 Switch=  2.50D-03 Rises=F DC=  6.89D-04 SmlDif=  1.00D-05
 RMS Error=  0.2627591395D-03 NUsed= 4 EDIIS=F
 DidBck=T Rises=F RFO-DIIS coefs:    0.75276    0.22599    0.02085    0.00039
 Iteration  1 RMS(Cart)=  0.00784082 RMS(Int)=  0.00002533
 Iteration  2 RMS(Cart)=  0.00004442 RMS(Int)=  0.00000480
 Iteration  3 RMS(Cart)=  0.00000000 RMS(Int)=  0.00000480
 ITry= 1 IFail=0 DXMaxC= 4.63D-02 DCOld= 1.00D+10 DXMaxT= 4.24D-01 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.86176   0.00000   0.00002   0.00007   0.00008   2.86183
    R2        2.46004   0.00000   0.00006  -0.00006   0.00000   2.46004
    R3        2.30508  -0.00001  -0.00003  -0.00001  -0.00004   2.30504
    R4        2.88011  -0.00001   0.00001  -0.00009  -0.00008   2.88003
    R5        2.77909   0.00000  -0.00004   0.00001  -0.00004   2.77905
    R6        2.05629  -0.00001  -0.00004   0.00010   0.00006   2.05635
    R7        2.04902  -0.00003   0.00000  -0.00007  -0.00006   2.04896
    R8        2.05103   0.00001  -0.00002   0.00007   0.00005   2.05109
    R9        2.05191  -0.00003   0.00000  -0.00003  -0.00004   2.05188
   R10        1.90759  -0.00002  -0.00004   0.00003  -0.00001   1.90758
   R11        1.91283   0.00002   0.00006   0.00003   0.00009   1.91292
   R12        3.91741   0.00004  -0.00134   0.00114  -0.00020   3.91721
   R13        1.81356   0.00000  -0.00003   0.00000  -0.00003   1.81353
   R14        3.80262   0.00005   0.00136   0.00039   0.00176   3.80438
   R15        4.29619  -0.00003  -0.00071   0.00036  -0.00035   4.29584
   R16        3.85330   0.00001   0.00049  -0.00037   0.00012   3.85341
   R17        2.86032   0.00004  -0.00006   0.00005  -0.00001   2.86031
   R18        2.47631   0.00000   0.00005  -0.00005  -0.00001   2.47630
   R19        2.29156  -0.00002  -0.00004   0.00002  -0.00002   2.29154
   R20        2.87603  -0.00002   0.00012  -0.00007   0.00005   2.87608
   R21        2.78342   0.00009   0.00005   0.00009   0.00014   2.78356
   R22        2.05588   0.00001  -0.00006   0.00002  -0.00004   2.05584
   R23        2.05333   0.00001   0.00003   0.00000   0.00003   2.05335
   R24        2.04979   0.00000  -0.00001   0.00002   0.00000   2.04980
   R25        2.04694   0.00000   0.00001  -0.00001   0.00000   2.04695
   R26        1.91071   0.00001  -0.00002   0.00005   0.00003   1.91074
   R27        1.90855   0.00000   0.00004  -0.00002   0.00002   1.90856
   R28        1.81947   0.00000   0.00000  -0.00001   0.00000   1.81947
    A1        2.09711  -0.00005   0.00000  -0.00006  -0.00006   2.09705
    A2        2.11715   0.00003  -0.00006  -0.00006  -0.00011   2.11704
    A3        2.06844   0.00003   0.00006   0.00011   0.00017   2.06860
    A4        1.98805  -0.00002   0.00024   0.00021   0.00045   1.98849
    A5        1.87157   0.00002  -0.00010  -0.00033  -0.00043   1.87114
    A6        1.83548   0.00000   0.00016  -0.00024  -0.00008   1.83540
    A7        1.97308   0.00004  -0.00007   0.00024   0.00017   1.97325
    A8        1.90953   0.00000  -0.00013   0.00024   0.00011   1.90963
    A9        1.87819  -0.00003  -0.00009  -0.00018  -0.00027   1.87792
   A10        1.89999  -0.00002  -0.00016   0.00017   0.00001   1.90001
   A11        1.95526   0.00001   0.00023   0.00002   0.00025   1.95551
   A12        1.94171   0.00003   0.00001   0.00008   0.00009   1.94180
   A13        1.86660   0.00000   0.00001  -0.00018  -0.00017   1.86643
   A14        1.90004   0.00000   0.00007  -0.00009  -0.00002   1.90002
   A15        1.89805  -0.00002  -0.00015  -0.00002  -0.00018   1.89788
   A16        1.90671  -0.00004  -0.00009   0.00003  -0.00006   1.90665
   A17        1.91780   0.00004   0.00000  -0.00020  -0.00020   1.91759
   A18        1.95034  -0.00003   0.00018  -0.00093  -0.00074   1.94961
   A19        1.84824  -0.00002  -0.00037  -0.00001  -0.00039   1.84785
   A20        1.97742   0.00004   0.00110   0.00090   0.00200   1.97943
   A21        1.85956   0.00001  -0.00089   0.00024  -0.00065   1.85891
   A22        1.99083  -0.00001   0.00027  -0.00049  -0.00022   1.99061
   A23        2.03532  -0.00004  -0.00064  -0.00023  -0.00085   2.03447
   A24        1.39152   0.00001  -0.00026  -0.00034  -0.00061   1.39091
   A25        1.68427   0.00004   0.00072   0.00121   0.00191   1.68618
   A26        1.63018   0.00000   0.00101  -0.00070   0.00029   1.63048
   A27        1.61388  -0.00001   0.00033   0.00025   0.00058   1.61446
   A28        1.98356  -0.00002  -0.00015   0.00004  -0.00011   1.98345
   A29        2.15118   0.00003   0.00019  -0.00010   0.00009   2.15127
   A30        2.14769  -0.00001  -0.00003   0.00006   0.00003   2.14772
   A31        1.98344  -0.00005  -0.00058  -0.00002  -0.00060   1.98284
   A32        1.89144   0.00011   0.00023  -0.00011   0.00012   1.89155
   A33        1.82756  -0.00004   0.00016   0.00024   0.00039   1.82795
   A34        1.97361  -0.00004   0.00024  -0.00032  -0.00008   1.97353
   A35        1.91122   0.00004   0.00006   0.00007   0.00013   1.91135
   A36        1.86754  -0.00002  -0.00008   0.00020   0.00012   1.86765
   A37        1.93955  -0.00002   0.00010  -0.00022  -0.00012   1.93943
   A38        1.90890   0.00000   0.00018  -0.00011   0.00007   1.90897
   A39        1.92951  -0.00001  -0.00018   0.00013  -0.00005   1.92946
   A40        1.89676   0.00001   0.00000   0.00003   0.00003   1.89678
   A41        1.89492   0.00001  -0.00012   0.00014   0.00001   1.89494
   A42        1.89332   0.00001   0.00002   0.00004   0.00006   1.89338
   A43        1.96058  -0.00002  -0.00054   0.00002  -0.00052   1.96006
   A44        1.94561  -0.00001   0.00039   0.00016   0.00054   1.94615
   A45        1.89183   0.00004   0.00031   0.00004   0.00035   1.89218
   A46        1.91134   0.00004  -0.00001  -0.00016  -0.00017   1.91118
   A47        1.90179  -0.00004  -0.00006   0.00006   0.00000   1.90179
   A48        1.84874  -0.00001  -0.00006  -0.00013  -0.00019   1.84855
   A49        1.92226   0.00000  -0.00004   0.00006   0.00002   1.92229
   A50        3.29815   0.00003   0.00105   0.00146   0.00248   3.30063
   A51        3.24407  -0.00001   0.00134  -0.00045   0.00087   3.24494
   A52        3.48701   0.00005   0.00220   0.00199   0.00419   3.49120
   A53        3.22915   0.00011   0.00387   0.00058   0.00446   3.23361
    D1       -0.79126   0.00000  -0.00213   0.00424   0.00211  -0.78915
    D2       -2.98804  -0.00004  -0.00212   0.00403   0.00191  -2.98613
    D3        1.29937  -0.00001  -0.00205   0.00449   0.00244   1.30181
    D4        2.38435   0.00002  -0.00217   0.00456   0.00239   2.38674
    D5        0.18758  -0.00003  -0.00216   0.00435   0.00219   0.18977
    D6       -1.80820   0.00000  -0.00208   0.00481   0.00272  -1.80548
    D7        0.03094   0.00000  -0.00060   0.00174   0.00114   0.03209
    D8        3.13945  -0.00001  -0.00056   0.00143   0.00086   3.14032
    D9        0.05439   0.00006   0.00439  -0.00073   0.00366   0.05805
   D10       -3.05372   0.00007   0.00435  -0.00041   0.00394  -3.04978
   D11       -3.10499  -0.00003  -0.00111  -0.00077  -0.00188  -3.10687
   D12        1.11750  -0.00002  -0.00116  -0.00067  -0.00183   1.11568
   D13       -1.01121  -0.00002  -0.00112  -0.00072  -0.00184  -1.01305
   D14       -0.96283   0.00001  -0.00112  -0.00085  -0.00197  -0.96480
   D15       -3.02351   0.00002  -0.00117  -0.00075  -0.00193  -3.02544
   D16        1.13096   0.00001  -0.00114  -0.00080  -0.00194   1.12902
   D17        1.12989  -0.00001  -0.00137  -0.00076  -0.00213   1.12776
   D18       -0.93080   0.00000  -0.00142  -0.00066  -0.00208  -0.93288
   D19       -3.05951  -0.00001  -0.00139  -0.00071  -0.00210  -3.06161
   D20       -2.52356  -0.00001  -0.00272  -0.00598  -0.00870  -2.53226
   D21        1.73906   0.00002  -0.00222  -0.00587  -0.00809   1.73097
   D22       -0.32134  -0.00001  -0.00122  -0.00546  -0.00668  -0.32802
   D23        1.55394  -0.00002  -0.00290  -0.00617  -0.00907   1.54487
   D24       -0.46662   0.00001  -0.00240  -0.00606  -0.00845  -0.47508
   D25       -2.52702  -0.00002  -0.00140  -0.00565  -0.00705  -2.53407
   D26       -0.55664  -0.00002  -0.00263  -0.00650  -0.00913  -0.56577
   D27       -2.57720   0.00001  -0.00213  -0.00638  -0.00851  -2.58571
   D28        1.64558  -0.00002  -0.00113  -0.00598  -0.00711   1.63848
   D29        0.28643   0.00002   0.00250   0.00430   0.00679   0.29322
   D30       -2.73627   0.00013   0.00680   0.00484   0.01165  -2.72462
   D31        2.44940  -0.00002   0.00337   0.00430   0.00767   2.45707
   D32       -0.57329   0.00009   0.00768   0.00485   0.01253  -0.56077
   D33       -1.80848  -0.00002   0.00295   0.00492   0.00788  -1.80061
   D34        1.45201   0.00009   0.00726   0.00547   0.01273   1.46474
   D35       -0.19294  -0.00005  -0.00378  -0.00208  -0.00586  -0.19880
   D36       -2.97246   0.00002  -0.00096   0.00012  -0.00083  -2.97329
   D37        1.93581   0.00004   0.00171  -0.00124   0.00046   1.93627
   D38       -0.17200   0.00003   0.00294  -0.00113   0.00180  -0.17020
   D39       -2.21996   0.00000   0.00164  -0.00138   0.00026  -2.21970
   D40        2.15923   0.00009   0.00605   0.00070   0.00675   2.16598
   D41        0.00651   0.00007   0.00617   0.00077   0.00694   0.01345
   D42       -2.02161   0.00007   0.00584   0.00081   0.00666  -2.01496
   D43       -1.32777   0.00004   0.00385  -0.00129   0.00256  -1.32522
   D44        2.80268   0.00002   0.00397  -0.00122   0.00275   2.80544
   D45        0.77456   0.00002   0.00364  -0.00118   0.00247   0.77703
   D46       -0.70479  -0.00001  -0.00272  -0.00034  -0.00306  -0.70784
   D47       -2.91446  -0.00001  -0.00278   0.00018  -0.00260  -2.91706
   D48        1.38014  -0.00001  -0.00286  -0.00011  -0.00297   1.37717
   D49        2.47752   0.00001  -0.00299  -0.00039  -0.00338   2.47413
   D50        0.26785   0.00002  -0.00306   0.00013  -0.00293   0.26492
   D51       -1.72074   0.00001  -0.00313  -0.00017  -0.00330  -1.72404
   D52       -3.07971   0.00002  -0.00057   0.00002  -0.00055  -3.08026
   D53        0.02127  -0.00001  -0.00029   0.00007  -0.00022   0.02105
   D54       -1.07234  -0.00004   0.00240  -0.00145   0.00094  -1.07139
   D55        3.11672  -0.00004   0.00222  -0.00128   0.00094   3.11767
   D56        1.03310  -0.00004   0.00219  -0.00134   0.00085   1.03395
   D57        1.09348   0.00004   0.00243  -0.00188   0.00055   1.09403
   D58       -1.00064   0.00004   0.00226  -0.00170   0.00055  -1.00009
   D59       -3.08427   0.00004   0.00223  -0.00177   0.00046  -3.08381
   D60       -3.10896   0.00001   0.00252  -0.00179   0.00073  -3.10823
   D61        1.08010   0.00001   0.00234  -0.00161   0.00073   1.08083
   D62       -1.00353   0.00000   0.00231  -0.00167   0.00064  -1.00289
   D63       -0.57526   0.00004   0.00041  -0.00009   0.00032  -0.57494
   D64        1.59654   0.00003   0.00052   0.00001   0.00053   1.59706
   D65       -2.67183   0.00002   0.00041  -0.00020   0.00021  -2.67163
   D66       -2.79061   0.00004   0.00082   0.00025   0.00107  -2.78954
   D67       -0.61882   0.00004   0.00093   0.00035   0.00128  -0.61754
   D68        1.39600   0.00002   0.00081   0.00015   0.00096   1.39696
   D69        1.38681   0.00004   0.00066   0.00022   0.00088   1.38769
   D70       -2.72458   0.00003   0.00077   0.00032   0.00109  -2.72349
   D71       -0.70977   0.00002   0.00066   0.00012   0.00077  -0.70899
         Item               Value     Threshold  Converged?
 Maximum Force            0.000131     0.000450     YES
 RMS     Force            0.000034     0.000300     YES
 Maximum Displacement     0.046349     0.001800     NO 
 RMS     Displacement     0.007840     0.001200     NO 
 Predicted change in Energy=-4.764983D-06
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Fri Jul  2 19:46:46 2021, MaxMem=  4294967296 cpu:         0.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.340814   -0.790933   -0.771222
      2          6           0       -1.900586   -2.037072   -0.031767
      3          6           0       -3.026861   -2.744992    0.711921
      4          1           0       -2.616669   -3.599967    1.237641
      5          1           0       -3.786311   -3.124226    0.035545
      6          1           0       -3.499657   -2.083907    1.431924
      7          7           0       -0.784689   -1.651338    0.844972
      8          1           0       -1.502661   -2.697832   -0.799343
      9          1           0       -0.124836   -2.413385    0.898432
     10          1           0       -1.121749   -1.510203    1.788990
     11          8           0       -3.427043   -0.805667   -1.488555
     12          1           0       -3.898446   -1.641322   -1.467432
     13          8           0       -1.676755    0.231784   -0.740788
     14         29           0        0.072474    0.140327    0.251569
     15         17           0        0.403882    2.386984    0.149519
     16          6           0        2.488982   -0.566358   -1.216684
     17          6           0        2.995495   -0.076519    0.122911
     18          6           0        4.271221   -0.767929    0.582068
     19          1           0        4.114736   -1.835978    0.706397
     20          1           0        4.585036   -0.349872    1.532507
     21          1           0        5.065844   -0.617251   -0.138480
     22          7           0        1.898541   -0.180539    1.100457
     23          1           0        3.189951    0.983510   -0.025598
     24          1           0        1.940555   -1.079938    1.560542
     25          1           0        2.038721    0.508300    1.825637
     26          8           0        3.439674   -0.771693   -2.094852
     27          1           0        3.059282   -1.028085   -2.941369
     28          8           0        1.312103   -0.713099   -1.469464
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.514416   0.000000
     3  C    2.547297   1.524047   0.000000
     4  H    3.464434   2.137011   1.084261   0.000000
     5  H    2.860873   2.177704   1.085388   1.743395   0.000000
     6  H    2.805094   2.168321   1.085806   1.765178   1.764740
     7  N    2.402894   1.470608   2.498223   2.703238   3.440103
     8  H    2.083160   1.088173   2.146935   2.490817   2.468584
     9  H    3.214133   2.039649   2.926858   2.780697   3.828351
    10  H    2.925432   2.049228   2.512814   2.627905   3.574847
    11  O    1.301798   2.443084   2.960274   3.987100   2.797798
    12  H    1.906328   2.491826   2.593709   3.577243   2.114361
    13  O    1.219775   2.387576   3.576919   4.413609   4.039273
    14  Cu   2.781600   2.952001   4.259444   4.711012   5.059070
    15  Cl   4.298869   4.991564   6.198667   6.793477   6.924171
    16  C    4.855492   4.778633   6.236224   6.426054   6.891304
    17  C    5.457660   5.276296   6.613354   6.719650   7.435660
    18  C    6.749142   6.330775   7.562251   7.476179   8.412767
    19  H    6.704446   6.063779   7.199218   6.978946   8.033440
    20  H    7.312256   6.881634   8.021904   7.906619   8.945244
    21  H    7.435664   7.110444   8.410846   8.355316   9.201948
    22  N    4.674173   4.377443   5.566594   5.665548   6.489752
    23  H    5.856104   5.919249   7.286591   7.504723   8.096015
    24  H    4.883724   4.266839   5.307333   5.217577   6.269109
    25  H    5.254713   5.044503   6.122450   6.236687   7.094412
    26  O    5.930127   5.863094   7.320380   7.468865   7.892266
    27  H    5.824673   5.838161   7.303111   7.503008   7.753578
    28  O    3.719865   3.760484   5.264374   5.576529   5.837157
                    6          7          8          9         10
     6  H    0.000000
     7  N    2.811171   0.000000
     8  H    3.056705   2.077114   0.000000
     9  H    3.432577   1.009445   2.204938   0.000000
    10  H    2.472060   1.012274   2.873156   1.613278   0.000000
    11  O    3.188788   3.625264   2.785417   4.380301   4.068544
    12  H    2.959929   3.878504   2.702284   4.520346   4.281533
    13  O    3.661431   2.618504   2.935368   3.477415   3.121270
    14  Cu   4.370420   2.072901   3.411834   2.641743   2.552270
    15  Cl   6.072154   4.266661   5.512767   4.887122   4.494829
    16  C    6.721747   4.018026   4.544290   3.836309   4.791899
    17  C    6.923158   4.158271   5.287271   3.974775   4.667222
    18  C    7.927206   5.139237   6.242638   4.704565   5.575998
    19  H    7.652897   4.904861   5.879217   4.283018   5.357136
    20  H    8.269175   5.567806   6.928960   5.181026   5.829198
    21  H    8.830915   6.022063   6.921763   5.589672   6.542080
    22  N    5.733518   3.070545   4.638338   3.020012   3.371088
    23  H    7.502284   4.847481   6.014280   4.835343   5.301140
    24  H    5.533571   2.874977   4.476871   2.546038   3.100810
    25  H    6.127657   3.687463   5.450797   3.751924   3.750236
    26  O    7.893945   5.221262   5.460314   4.935649   6.036241
    27  H    7.953624   5.431476   5.309205   5.177039   6.331647
    28  O    5.783615   3.260895   3.508720   3.250030   4.144458
                   11         12         13         14         15
    11  O    0.000000
    12  H    0.959680   0.000000
    13  O    2.167711   2.995405   0.000000
    14  Cu   4.021138   4.679470   2.013190   0.000000
    15  Cl   5.249028   6.111612   3.125153   2.273261   0.000000
    16  C    5.927102   6.482103   4.268123   2.914564   3.864762
    17  C    6.661642   7.245979   4.761401   2.933876   3.575754
    18  C    7.971962   8.467982   6.174770   4.308554   5.009679
    19  H    7.921981   8.305089   6.317543   4.522448   5.649244
    20  H    8.574846   9.090486   6.687019   4.716388   5.185083
    21  H    8.601589   9.119941   6.822483   5.065551   5.553581
    22  N    5.954462   6.506381   4.042639   2.039139   3.119369
    23  H    7.008994   7.695063   4.976084   3.241364   3.124513
    24  H    6.179266   6.601341   4.483488   2.586926   4.046220
    25  H    6.525715   7.121456   4.524131   2.545432   3.001920
    26  O    6.893515   7.416057   5.386863   4.204225   4.922446
    27  H    6.650756   7.138524   5.372139   4.525601   5.316713
    28  O    4.740088   5.292581   3.218236   2.286256   3.613376
                   16         17         18         19         20
    16  C    0.000000
    17  C    1.513609   0.000000
    18  C    2.540180   1.521956   0.000000
    19  H    2.820151   2.165376   1.086588   0.000000
    20  H    3.463865   2.142037   1.084705   1.764129   0.000000
    21  H    2.793802   2.155704   1.083198   1.761737   1.759223
    22  N    2.422111   1.472998   2.498673   2.794151   2.726279
    23  H    2.076568   1.087902   2.146146   3.056233   2.480295
    24  H    2.877068   2.046101   2.546913   2.455244   2.743549
    25  H    3.257813   2.038800   2.856446   3.325384   2.702981
    26  O    1.310403   2.366228   2.803102   3.071710   3.827207
    27  H    1.874292   3.209261   3.735115   3.882379   4.775297
    28  O    1.212632   2.403061   3.601134   3.721556   4.455991
                   21         22         23         24         25
    21  H    0.000000
    22  N    3.428920   0.000000
    23  H    2.468634   2.071412   0.000000
    24  H    3.587225   1.011119   2.886979   0.000000
    25  H    3.779960   1.009968   2.231194   1.613199   0.000000
    26  O    2.548660   3.596464   2.724869   3.962862   4.355604
    27  H    3.471492   4.289757   3.544758   4.639121   5.111396
    28  O    3.983877   2.689242   2.913682   3.116160   3.588521
                   26         27         28
    26  O    0.000000
    27  H    0.962822   0.000000
    28  O    2.218356   2.306156   0.000000
 Stoichiometry    C6H14ClCuN2O4(1+,2)
 Framework group  C1[X(C6H14ClCuN2O4)]
 Deg. of freedom    78
 Full point group                 C1      NOp   1
 RotChk:  IX=0 Diff= 2.19D-03
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        2.630115    0.081713    0.647316
      2          6           0        2.479638   -1.180379   -0.176052
      3          6           0        3.738746   -1.574696   -0.938863
      4          1           0        3.530122   -2.463151   -1.524307
      5          1           0        4.558813   -1.820891   -0.271821
      6          1           0        4.058896   -0.781074   -1.607176
      7          7           0        1.311695   -0.993126   -1.049855
      8          1           0        2.232153   -1.960328    0.541270
      9          1           0        0.836135   -1.876266   -1.163376
     10          1           0        1.615302   -0.721037   -1.976402
     11          8           0        3.688441    0.259397    1.384237
     12          1           0        4.332364   -0.449403    1.321372
     13          8           0        1.757407    0.933694    0.666323
     14         29           0        0.077454    0.524941   -0.364993
     15         17           0       -0.741038    2.632887   -0.131861
     16          6           0       -2.133318   -0.787496    1.007844
     17          6           0       -2.726867   -0.335459   -0.309113
     18          6           0       -3.816198   -1.258773   -0.835612
     19          1           0       -3.427656   -2.256232   -1.022120
     20          1           0       -4.208407   -0.859414   -1.764735
     21          1           0       -4.628979   -1.332729   -0.123407
     22          7           0       -1.627845   -0.133235   -1.268790
     23          1           0       -3.150833    0.644309   -0.099737
     24          1           0       -1.467961   -0.988423   -1.784010
     25          1           0       -1.911700    0.553316   -1.952976
     26          8           0       -3.020947   -1.252414    1.852309
     27          1           0       -2.598736   -1.473097    2.689006
     28          8           0       -0.954608   -0.688539    1.274910
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.7679782      0.3289336      0.2925696
 Leave Link  202 at Fri Jul  2 19:46:46 2021, MaxMem=  4294967296 cpu:         0.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l301.exe)
 Standard basis: 6-31++G(d,p) (6D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   387 symmetry adapted cartesian basis functions of A   symmetry.
 There are   384 symmetry adapted basis functions of A   symmetry.
   384 basis functions,   669 primitive gaussians,   387 cartesian basis functions
    71 alpha electrons       70 beta electrons
       nuclear repulsion energy      1566.1186941985 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   28 NActive=   28 NUniq=   28 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   28.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      28
 GePol: Total number of spheres                      =      28
 GePol: Number of exposed spheres                    =      28 (100.00%)
 GePol: Number of points                             =    2166
 GePol: Average weight of points                     =       0.14
 GePol: Minimum weight of points                     =   0.26D-09
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     133
 GePol: Fraction of low-weight points (<1% of avg)   =       6.14%
 GePol: Cavity surface area                          =    294.694 Ang**2
 GePol: Cavity volume                                =    305.282 Ang**3
 Leave Link  301 at Fri Jul  2 19:46:46 2021, MaxMem=  4294967296 cpu:         0.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   384 RedAO= T EigKep=  1.88D-06  NBF=   384
 NBsUse=   383 1.00D-06 EigRej=  7.14D-07 NBFU=   383
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   382   382   382   383   383 MxSgAt=    28 MxSgA2=    28.
 Leave Link  302 at Fri Jul  2 19:46:47 2021, MaxMem=  4294967296 cpu:        11.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Fri Jul  2 19:46:47 2021, MaxMem=  4294967296 cpu:         2.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l401.exe)
 Initial guess from the checkpoint file:  "/gpfs/scratch/acf6/Gau-24394.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000   -0.000232    0.000183   -0.000515 Ang=  -0.07 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7530 S= 0.5015
 Generating alternative initial guess.
 ExpMin= 1.22D-02 ExpMax= 7.68D+04 ExpMxC= 1.15D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Harris En= -2748.05596510389    
 Leave Link  401 at Fri Jul  2 19:46:51 2021, MaxMem=  4294967296 cpu:        51.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=      476945 IEndB=      476945 NGot=  4294967296 MDV=  4294657148
 LenX=  4294657148 LenY=  4294506938
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 880000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    14074668.
 Iteration    1 A*A^-1 deviation from unit magnitude is 6.11D-15 for   2161.
 Iteration    1 A*A^-1 deviation from orthogonality  is 3.06D-15 for   1756    312.
 Iteration    1 A^-1*A deviation from unit magnitude is 6.44D-15 for   2161.
 Iteration    1 A^-1*A deviation from orthogonality  is 9.77D-13 for   1772   1767.
 E= -2747.59144229083    
 DIIS: error= 6.55D-04 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2747.59144229083     IErMin= 1 ErrMin= 6.55D-04
 ErrMax= 6.55D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.02D-03 BMatP= 1.02D-03
 IDIUse=3 WtCom= 9.93D-01 WtEn= 6.55D-03
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=     0.465 Goal=   None    Shift=    0.000
 Gap=     0.466 Goal=   None    Shift=    0.000
 RMSDP=8.21D-04 MaxDP=1.13D-01              OVMax= 2.18D-03

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  6.57D-04    CP:  1.01D+00
 E= -2747.59158277782     Delta-E=       -0.000140486995 Rises=F Damp=F
 DIIS: error= 4.85D-05 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -2747.59158277782     IErMin= 2 ErrMin= 4.85D-05
 ErrMax= 4.85D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.95D-06 BMatP= 1.02D-03
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.433D-01 0.104D+01
 Coeff:     -0.433D-01 0.104D+01
 Gap=     0.332 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=6.43D-05 MaxDP=9.03D-03 DE=-1.40D-04 OVMax= 6.75D-04

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  4.21D-05    CP:  1.01D+00  1.07D+00
 E= -2747.59158833857     Delta-E=       -0.000005560744 Rises=F Damp=F
 DIIS: error= 1.58D-05 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2747.59158833857     IErMin= 3 ErrMin= 1.58D-05
 ErrMax= 1.58D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.02D-06 BMatP= 9.95D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.793D-02 0.220D-01 0.986D+00
 Coeff:     -0.793D-02 0.220D-01 0.986D+00
 Gap=     0.332 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=1.42D-05 MaxDP=1.26D-03 DE=-5.56D-06 OVMax= 2.52D-04

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  1.28D-05    CP:  1.01D+00  1.08D+00  1.06D+00
 E= -2747.59158863909     Delta-E=       -0.000000300526 Rises=F Damp=F
 DIIS: error= 1.04D-05 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2747.59158863909     IErMin= 4 ErrMin= 1.04D-05
 ErrMax= 1.04D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.77D-07 BMatP= 1.02D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.794D-03-0.116D+00 0.554D+00 0.561D+00
 Coeff:      0.794D-03-0.116D+00 0.554D+00 0.561D+00
 Gap=     0.332 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=1.33D-05 MaxDP=2.18D-03 DE=-3.01D-07 OVMax= 1.33D-04

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  3.11D-06    CP:  1.00D+00  1.08D+00  1.19D+00  6.18D-01
 E= -2747.59158886833     Delta-E=       -0.000000229243 Rises=F Damp=F
 DIIS: error= 5.91D-06 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2747.59158886833     IErMin= 5 ErrMin= 5.91D-06
 ErrMax= 5.91D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.36D-08 BMatP= 9.77D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.620D-03-0.360D-01 0.114D+00 0.168D+00 0.754D+00
 Coeff:      0.620D-03-0.360D-01 0.114D+00 0.168D+00 0.754D+00
 Gap=     0.332 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=2.32D-06 MaxDP=2.56D-04 DE=-2.29D-07 OVMax= 1.42D-04

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  1.45D-06    CP:  1.01D+00  1.08D+00  1.18D+00  7.23D-01  1.13D+00
 E= -2747.59158891660     Delta-E=       -0.000000048269 Rises=F Damp=F
 DIIS: error= 5.52D-06 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2747.59158891660     IErMin= 6 ErrMin= 5.52D-06
 ErrMax= 5.52D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.39D-08 BMatP= 5.36D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.580D-04 0.331D-01-0.186D+00-0.165D+00 0.327D+00 0.991D+00
 Coeff:     -0.580D-04 0.331D-01-0.186D+00-0.165D+00 0.327D+00 0.991D+00
 Gap=     0.332 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=4.90D-06 MaxDP=7.32D-04 DE=-4.83D-08 OVMax= 2.20D-04

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  1.65D-06    CP:  1.00D+00  1.08D+00  1.22D+00  6.54D-01  1.60D+00
                    CP:  1.31D+00
 E= -2747.59158897668     Delta-E=       -0.000000060078 Rises=F Damp=F
 DIIS: error= 4.53D-06 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2747.59158897668     IErMin= 7 ErrMin= 4.53D-06
 ErrMax= 4.53D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.01D-08 BMatP= 3.39D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.320D-03 0.245D-01-0.912D-01-0.112D+00-0.298D+00 0.163D+00
 Coeff-Com:  0.131D+01
 Coeff:     -0.320D-03 0.245D-01-0.912D-01-0.112D+00-0.298D+00 0.163D+00
 Coeff:      0.131D+01
 Gap=     0.332 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=3.31D-06 MaxDP=3.27D-04 DE=-6.01D-08 OVMax= 2.86D-04

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  1.24D-06    CP:  1.00D+00  1.09D+00  1.21D+00  6.94D-01  2.06D+00
                    CP:  2.49D+00  1.40D+00
 E= -2747.59158903669     Delta-E=       -0.000000060011 Rises=F Damp=F
 DIIS: error= 3.50D-06 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2747.59158903669     IErMin= 8 ErrMin= 3.50D-06
 ErrMax= 3.50D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.44D-08 BMatP= 2.01D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.167D-03-0.146D-01 0.115D+00 0.796D-01-0.541D+00-0.828D+00
 Coeff-Com:  0.974D+00 0.122D+01
 Coeff:     -0.167D-03-0.146D-01 0.115D+00 0.796D-01-0.541D+00-0.828D+00
 Coeff:      0.974D+00 0.122D+01
 Gap=     0.332 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=6.41D-06 MaxDP=9.65D-04 DE=-6.00D-08 OVMax= 3.97D-04

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  1.16D-06    CP:  1.00D+00  1.09D+00  1.25D+00  5.67D-01  2.82D+00
                    CP:  3.00D+00  2.81D+00  1.83D+00
 E= -2747.59158909359     Delta-E=       -0.000000056900 Rises=F Damp=F
 DIIS: error= 2.09D-06 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2747.59158909359     IErMin= 9 ErrMin= 2.09D-06
 ErrMax= 2.09D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.66D-09 BMatP= 1.44D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.175D-03-0.281D-01 0.133D+00 0.135D+00-0.420D-01-0.584D+00
 Coeff-Com: -0.572D+00 0.686D+00 0.127D+01
 Coeff:      0.175D-03-0.281D-01 0.133D+00 0.135D+00-0.420D-01-0.584D+00
 Coeff:     -0.572D+00 0.686D+00 0.127D+01
 Gap=     0.332 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=4.79D-06 MaxDP=5.90D-04 DE=-5.69D-08 OVMax= 4.04D-04

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  2.48D-06    CP:  1.00D+00  1.09D+00  1.27D+00  5.13D-01  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.26D+00
 E= -2747.59158911943     Delta-E=       -0.000000025837 Rises=F Damp=F
 DIIS: error= 5.56D-07 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2747.59158911943     IErMin=10 ErrMin= 5.56D-07
 ErrMax= 5.56D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.41D-10 BMatP= 5.66D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.879D-04-0.606D-02 0.191D-01 0.261D-01 0.902D-01-0.248D-01
 Coeff-Com: -0.337D+00-0.421D-01 0.379D+00 0.896D+00
 Coeff:      0.879D-04-0.606D-02 0.191D-01 0.261D-01 0.902D-01-0.248D-01
 Coeff:     -0.337D+00-0.421D-01 0.379D+00 0.896D+00
 Gap=     0.332 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=1.25D-06 MaxDP=1.85D-04 DE=-2.58D-08 OVMax= 8.72D-05

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  4.48D-07    CP:  1.00D+00  1.10D+00  1.28D+00  4.89D-01  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.53D+00  1.28D+00
 E= -2747.59158912082     Delta-E=       -0.000000001392 Rises=F Damp=F
 DIIS: error= 2.67D-07 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2747.59158912082     IErMin=11 ErrMin= 2.67D-07
 ErrMax= 2.67D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.24D-10 BMatP= 6.41D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.581D-06 0.256D-02-0.151D-01-0.131D-01 0.338D-01 0.814D-01
 Coeff-Com: -0.515D-02-0.128D+00-0.868D-01 0.290D+00 0.840D+00
 Coeff:      0.581D-06 0.256D-02-0.151D-01-0.131D-01 0.338D-01 0.814D-01
 Coeff:     -0.515D-02-0.128D+00-0.868D-01 0.290D+00 0.840D+00
 Gap=     0.332 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=2.48D-07 MaxDP=4.04D-05 DE=-1.39D-09 OVMax= 1.60D-05

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  9.01D-08    CP:  1.00D+00  1.10D+00  1.28D+00  4.88D-01  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.60D+00  1.33D+00
                    CP:  1.22D+00
 E= -2747.59158912091     Delta-E=       -0.000000000087 Rises=F Damp=F
 DIIS: error= 2.06D-07 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2747.59158912091     IErMin=12 ErrMin= 2.06D-07
 ErrMax= 2.06D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.15D-11 BMatP= 1.24D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.941D-05 0.178D-02-0.858D-02-0.851D-02 0.454D-02 0.365D-01
 Coeff-Com:  0.383D-01-0.528D-01-0.798D-01 0.272D-01 0.374D+00 0.667D+00
 Coeff:     -0.941D-05 0.178D-02-0.858D-02-0.851D-02 0.454D-02 0.365D-01
 Coeff:      0.383D-01-0.528D-01-0.798D-01 0.272D-01 0.374D+00 0.667D+00
 Gap=     0.332 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=7.03D-08 MaxDP=1.07D-05 DE=-8.73D-11 OVMax= 5.05D-06

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  3.90D-08    CP:  1.00D+00  1.10D+00  1.28D+00  4.87D-01  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.60D+00  1.33D+00
                    CP:  1.27D+00  1.07D+00
 E= -2747.59158912101     Delta-E=       -0.000000000105 Rises=F Damp=F
 DIIS: error= 1.95D-07 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2747.59158912101     IErMin=13 ErrMin= 1.95D-07
 ErrMax= 1.95D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.01D-11 BMatP= 5.15D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.285D-06-0.122D-02 0.721D-02 0.624D-02-0.155D-01-0.404D-01
 Coeff-Com:  0.519D-02 0.583D-01 0.425D-01-0.141D+00-0.396D+00-0.242D-01
 Coeff-Com:  0.150D+01
 Coeff:     -0.285D-06-0.122D-02 0.721D-02 0.624D-02-0.155D-01-0.404D-01
 Coeff:      0.519D-02 0.583D-01 0.425D-01-0.141D+00-0.396D+00-0.242D-01
 Coeff:      0.150D+01
 Gap=     0.332 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=7.27D-08 MaxDP=1.11D-05 DE=-1.05D-10 OVMax= 9.93D-06

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  3.58D-08    CP:  1.00D+00  1.10D+00  1.28D+00  4.86D-01  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.60D+00  1.34D+00
                    CP:  1.31D+00  1.32D+00  2.24D+00
 E= -2747.59158912110     Delta-E=       -0.000000000089 Rises=F Damp=F
 DIIS: error= 1.54D-07 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -2747.59158912110     IErMin=14 ErrMin= 1.54D-07
 ErrMax= 1.54D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.06D-11 BMatP= 3.01D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.932D-05-0.211D-02 0.105D-01 0.101D-01-0.830D-02-0.475D-01
 Coeff-Com: -0.383D-01 0.699D-01 0.918D-01-0.658D-01-0.488D+00-0.691D+00
 Coeff-Com:  0.483D+00 0.168D+01
 Coeff:      0.932D-05-0.211D-02 0.105D-01 0.101D-01-0.830D-02-0.475D-01
 Coeff:     -0.383D-01 0.699D-01 0.918D-01-0.658D-01-0.488D+00-0.691D+00
 Coeff:      0.483D+00 0.168D+01
 Gap=     0.332 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=1.29D-07 MaxDP=2.05D-05 DE=-8.91D-11 OVMax= 1.66D-05

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  5.32D-08    CP:  1.00D+00  1.10D+00  1.28D+00  4.87D-01  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.60D+00  1.34D+00
                    CP:  1.37D+00  1.76D+00  3.00D+00  2.53D+00
 E= -2747.59158912115     Delta-E=       -0.000000000052 Rises=F Damp=F
 DIIS: error= 9.78D-08 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -2747.59158912115     IErMin=15 ErrMin= 9.78D-08
 ErrMax= 9.78D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.72D-12 BMatP= 2.06D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.481D-05 0.333D-04-0.118D-02-0.525D-03 0.102D-01 0.130D-01
 Coeff-Com: -0.271D-01-0.149D-01 0.895D-02 0.932D-01 0.929D-01-0.331D+00
 Coeff-Com: -0.103D+01 0.832D+00 0.136D+01
 Coeff:      0.481D-05 0.333D-04-0.118D-02-0.525D-03 0.102D-01 0.130D-01
 Coeff:     -0.271D-01-0.149D-01 0.895D-02 0.932D-01 0.929D-01-0.331D+00
 Coeff:     -0.103D+01 0.832D+00 0.136D+01
 Gap=     0.332 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=2.00D-07 MaxDP=3.22D-05 DE=-5.18D-11 OVMax= 1.76D-05

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  5.69D-08    CP:  1.00D+00  1.10D+00  1.28D+00  4.90D-01  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.60D+00  1.34D+00
                    CP:  1.42D+00  2.22D+00  3.00D+00  3.00D+00  2.35D+00
 E= -2747.59158912122     Delta-E=       -0.000000000069 Rises=F Damp=F
 DIIS: error= 3.38D-08 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -2747.59158912122     IErMin=16 ErrMin= 3.38D-08
 ErrMax= 3.38D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.92D-12 BMatP= 9.72D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.189D-05 0.778D-03-0.416D-02-0.384D-02 0.627D-02 0.218D-01
 Coeff-Com:  0.413D-02-0.290D-01-0.310D-01 0.543D-01 0.205D+00 0.148D+00
 Coeff-Com: -0.507D+00-0.333D+00 0.430D+00 0.104D+01
 Coeff:     -0.189D-05 0.778D-03-0.416D-02-0.384D-02 0.627D-02 0.218D-01
 Coeff:      0.413D-02-0.290D-01-0.310D-01 0.543D-01 0.205D+00 0.148D+00
 Coeff:     -0.507D+00-0.333D+00 0.430D+00 0.104D+01
 Gap=     0.332 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=6.26D-08 MaxDP=8.88D-06 DE=-6.91D-11 OVMax= 7.06D-06

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  1.32D-08    CP:  1.00D+00  1.10D+00  1.27D+00  4.91D-01  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.60D+00  1.34D+00
                    CP:  1.42D+00  2.39D+00  3.00D+00  3.00D+00  2.88D+00
                    CP:  1.46D+00
 E= -2747.59158912124     Delta-E=       -0.000000000014 Rises=F Damp=F
 DIIS: error= 8.93D-09 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -2747.59158912124     IErMin=17 ErrMin= 8.93D-09
 ErrMax= 8.93D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.75D-13 BMatP= 1.92D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.113D-05 0.157D-03-0.689D-03-0.718D-03-0.443D-03 0.282D-02
 Coeff-Com:  0.460D-02-0.290D-02-0.859D-02-0.244D-02 0.276D-01 0.798D-01
 Coeff-Com:  0.460D-01-0.187D+00-0.112D+00 0.206D+00 0.947D+00
 Coeff:     -0.113D-05 0.157D-03-0.689D-03-0.718D-03-0.443D-03 0.282D-02
 Coeff:      0.460D-02-0.290D-02-0.859D-02-0.244D-02 0.276D-01 0.798D-01
 Coeff:      0.460D-01-0.187D+00-0.112D+00 0.206D+00 0.947D+00
 Gap=     0.332 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=2.44D-08 MaxDP=4.25D-06 DE=-1.36D-11 OVMax= 1.17D-06

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  5.75D-09    CP:  1.00D+00  1.10D+00  1.27D+00  4.91D-01  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.60D+00  1.34D+00
                    CP:  1.42D+00  2.40D+00  3.00D+00  3.00D+00  2.97D+00
                    CP:  1.57D+00  1.21D+00
 E= -2747.59158912122     Delta-E=        0.000000000022 Rises=F Damp=F
 DIIS: error= 4.71D-09 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=17 EnMin= -2747.59158912124     IErMin=18 ErrMin= 4.71D-09
 ErrMax= 4.71D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.72D-14 BMatP= 2.75D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.269D-06-0.173D-03 0.955D-03 0.870D-03-0.186D-02-0.505D-02
 Coeff-Com: -0.249D-03 0.748D-02 0.586D-02-0.146D-01-0.481D-01-0.202D-01
 Coeff-Com:  0.141D+00 0.475D-01-0.135D+00-0.232D+00 0.193D+00 0.106D+01
 Coeff:      0.269D-06-0.173D-03 0.955D-03 0.870D-03-0.186D-02-0.505D-02
 Coeff:     -0.249D-03 0.748D-02 0.586D-02-0.146D-01-0.481D-01-0.202D-01
 Coeff:      0.141D+00 0.475D-01-0.135D+00-0.232D+00 0.193D+00 0.106D+01
 Gap=     0.332 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=2.23D-08 MaxDP=3.39D-06 DE= 2.18D-11 OVMax= 3.61D-07

 Cycle  19  Pass 1  IDiag  1:
 RMSU=  4.38D-09    CP:  1.00D+00  1.10D+00  1.27D+00  4.91D-01  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.60D+00  1.34D+00
                    CP:  1.41D+00  2.41D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.63D+00  1.34D+00  1.72D+00
 E= -2747.59158912129     Delta-E=       -0.000000000076 Rises=F Damp=F
 DIIS: error= 3.92D-09 at cycle  19 NSaved=  19.
 NSaved=19 IEnMin=19 EnMin= -2747.59158912129     IErMin=19 ErrMin= 3.92D-09
 ErrMax= 3.92D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.75D-14 BMatP= 6.72D-14
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.167D-06-0.483D-04 0.248D-03 0.234D-03-0.284D-03-0.123D-02
 Coeff-Com: -0.468D-03 0.162D-02 0.192D-02-0.235D-02-0.116D-01-0.119D-01
 Coeff-Com:  0.211D-01 0.273D-01-0.122D-01-0.640D-01-0.651D-01 0.194D+00
 Coeff-Com:  0.923D+00
 Coeff:      0.167D-06-0.483D-04 0.248D-03 0.234D-03-0.284D-03-0.123D-02
 Coeff:     -0.468D-03 0.162D-02 0.192D-02-0.235D-02-0.116D-01-0.119D-01
 Coeff:      0.211D-01 0.273D-01-0.122D-01-0.640D-01-0.651D-01 0.194D+00
 Coeff:      0.923D+00
 Gap=     0.332 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=2.60D-09 MaxDP=3.84D-07 DE=-7.64D-11 OVMax= 1.11D-07

 Error on total polarization charges =  0.01460
 SCF Done:  E(UBHandHLYP) =  -2747.59158912     A.U. after   19 cycles
            NFock= 19  Conv=0.26D-08     -V/T= 2.0031
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7530 S= 0.5015
 <L.S>= 0.000000000000E+00
 KE= 2.739168938626D+03 PE=-9.639553468227D+03 EE= 2.586674246282D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7530,   after     0.7500
 Leave Link  502 at Fri Jul  2 19:49:42 2021, MaxMem=  4294967296 cpu:      2707.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   383
 NBasis=   384 NAE=    71 NBE=    70 NFC=     0 NFV=     0
 NROrb=    383 NOA=    71 NOB=    70 NVA=   312 NVB=   313

 **** Warning!!: The largest alpha MO coefficient is  0.13942060D+03


 **** Warning!!: The largest beta MO coefficient is  0.13636174D+03

 Leave Link  801 at Fri Jul  2 19:49:42 2021, MaxMem=  4294967296 cpu:         0.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1101.exe)
 Using compressed storage, NAtomX=    28.
 Will process     29 centers per pass.
 Leave Link 1101 at Fri Jul  2 19:49:43 2021, MaxMem=  4294967296 cpu:        11.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Fri Jul  2 19:49:43 2021, MaxMem=  4294967296 cpu:         1.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    28.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966968.
 G2DrvN: will do    29 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     256
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Fri Jul  2 19:54:12 2021, MaxMem=  4294967296 cpu:      4229.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294966246 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 880000000 NMat=  87 IRICut=     217 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=   87 NMatS0=     87 NMatT0=    0 NMatD0=   87 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are    87 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
     84 vectors produced by pass  0 Test12= 5.06D-14 1.15D-09 XBig12= 1.17D+02 2.61D+00.
 AX will form    84 AO Fock derivatives at one time.
     84 vectors produced by pass  1 Test12= 5.06D-14 1.15D-09 XBig12= 1.12D+01 5.03D-01.
     84 vectors produced by pass  2 Test12= 5.06D-14 1.15D-09 XBig12= 2.54D-01 1.49D-01.
     84 vectors produced by pass  3 Test12= 5.06D-14 1.15D-09 XBig12= 3.28D-03 5.33D-03.
     84 vectors produced by pass  4 Test12= 5.06D-14 1.15D-09 XBig12= 3.65D-05 5.27D-04.
     84 vectors produced by pass  5 Test12= 5.06D-14 1.15D-09 XBig12= 3.57D-07 4.08D-05.
     80 vectors produced by pass  6 Test12= 5.06D-14 1.15D-09 XBig12= 3.97D-09 4.51D-06.
     28 vectors produced by pass  7 Test12= 5.06D-14 1.15D-09 XBig12= 4.06D-11 4.65D-07.
      3 vectors produced by pass  8 Test12= 5.06D-14 1.15D-09 XBig12= 3.10D-13 2.55D-08.
      3 vectors produced by pass  9 Test12= 5.06D-14 1.15D-09 XBig12= 4.28D-15 3.91D-09.
      2 vectors produced by pass 10 Test12= 5.06D-14 1.15D-09 XBig12= 1.27D-14 1.14D-08.
 InvSVY:  IOpt=1 It=  1 EMax= 1.78D-14
 Solved reduced A of dimension   620 with    87 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      155.89 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Fri Jul  2 20:12:19 2021, MaxMem=  4294967296 cpu:     17311.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     256
 Leave Link  701 at Fri Jul  2 20:12:28 2021, MaxMem=  4294967296 cpu:       149.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Fri Jul  2 20:12:29 2021, MaxMem=  4294967296 cpu:         0.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Fri Jul  2 20:16:04 2021, MaxMem=  4294967296 cpu:      3429.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l716.exe)
 Dipole        = 1.64518413D+00-5.93969615D+00-2.16141542D+00
 Polarizability= 1.74821673D+02-7.42390073D+00 1.53045891D+02
                 5.03751525D+00 2.09542279D+00 1.39806679D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6          -0.000009563   -0.000020325    0.000008881
      2        6          -0.000001869   -0.000002758    0.000019171
      3        6           0.000000185    0.000004721    0.000015917
      4        1           0.000009381   -0.000000695    0.000022647
      5        1           0.000004559   -0.000011935    0.000010692
      6        1           0.000005683   -0.000001162    0.000011926
      7        7           0.000001543   -0.000007755    0.000011659
      8        1           0.000008822   -0.000012020    0.000005659
      9        1           0.000003468    0.000000386    0.000008152
     10        1           0.000001098    0.000006652    0.000001571
     11        8           0.000000597   -0.000024582    0.000010477
     12        1           0.000015546   -0.000038238    0.000015503
     13        8          -0.000005374   -0.000005280    0.000001202
     14       29          -0.000003064    0.000006612   -0.000008492
     15       17          -0.000010581    0.000000016   -0.000022735
     16        6          -0.000008698   -0.000005974   -0.000009368
     17        6          -0.000004774    0.000005154   -0.000010203
     18        6           0.000001155    0.000014663   -0.000008467
     19        1           0.000002952    0.000015534    0.000000675
     20        1           0.000000755    0.000020843   -0.000013383
     21        1          -0.000001976    0.000012286   -0.000012331
     22        7          -0.000001754    0.000025641   -0.000002331
     23        1          -0.000006120    0.000011109   -0.000021322
     24        1           0.000011234    0.000015667   -0.000004267
     25        1           0.000002174    0.000014715   -0.000013873
     26        8          -0.000005168   -0.000003872   -0.000008093
     27        1          -0.000005835   -0.000011034   -0.000006408
     28        8          -0.000004374   -0.000008369   -0.000002860
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000038238 RMS     0.000011255
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Leave Link  716 at Fri Jul  2 20:16:04 2021, MaxMem=  4294967296 cpu:         2.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.000043081 RMS     0.000009437
 Search for a local minimum.
 Step number  15 out of a maximum of  162
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .94368D-05 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Second derivative matrix not updated -- analytic derivatives used.
 DE= -3.00D-06 DEPred=-4.76D-06 R= 6.30D-01
 TightC=F SS=  1.41D+00  RLast= 4.05D-02 DXNew= 7.1352D-01 1.2148D-01
 Trust test= 6.30D-01 RLast= 4.05D-02 DXMaxT set to 4.24D-01
 ITU=  1  1  1  0  0  0  0 -1  0  0  0  1  0  0  0
     Eigenvalues ---    0.00181   0.00221   0.00270   0.00278   0.00302
     Eigenvalues ---    0.00459   0.01046   0.01253   0.01413   0.01740
     Eigenvalues ---    0.01948   0.02115   0.02868   0.03396   0.03724
     Eigenvalues ---    0.03945   0.04016   0.04200   0.04554   0.04702
     Eigenvalues ---    0.04744   0.04757   0.04838   0.04908   0.04976
     Eigenvalues ---    0.05343   0.05534   0.05803   0.05825   0.05946
     Eigenvalues ---    0.06161   0.07191   0.08610   0.09449   0.09637
     Eigenvalues ---    0.10940   0.11579   0.12976   0.13380   0.13801
     Eigenvalues ---    0.13962   0.14252   0.15655   0.15931   0.16331
     Eigenvalues ---    0.16726   0.17997   0.18129   0.20068   0.21313
     Eigenvalues ---    0.24698   0.24744   0.25955   0.29719   0.30554
     Eigenvalues ---    0.31698   0.34121   0.34210   0.36037   0.36117
     Eigenvalues ---    0.36129   0.36157   0.36246   0.36375   0.36801
     Eigenvalues ---    0.37016   0.37293   0.46976   0.47414   0.47828
     Eigenvalues ---    0.48059   0.49794   0.51183   0.55253   0.56092
     Eigenvalues ---    0.76035   0.83133   0.89741
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    15   14   13   12   11
 RFO step:  Lambda=-4.09652061D-08.
 NNeg= 0 NP= 5 Switch=  2.50D-03 Rises=F DC=  6.89D-04 SmlDif=  1.00D-05
 RMS Error=  0.4345878281D-04 NUsed= 5 EDIIS=F
 DidBck=F Rises=F RFO-DIIS coefs:    1.02971   -0.04024    0.00235    0.00273    0.00545
 Iteration  1 RMS(Cart)=  0.00201739 RMS(Int)=  0.00000347
 Iteration  2 RMS(Cart)=  0.00000207 RMS(Int)=  0.00000330
 Iteration  3 RMS(Cart)=  0.00000000 RMS(Int)=  0.00000330
 ITry= 1 IFail=0 DXMaxC= 7.76D-03 DCOld= 1.00D+10 DXMaxT= 4.24D-01 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.86183  -0.00003   0.00006  -0.00013  -0.00008   2.86175
    R2        2.46004  -0.00002   0.00000  -0.00001  -0.00002   2.46003
    R3        2.30504   0.00000   0.00002  -0.00003  -0.00001   2.30503
    R4        2.88003  -0.00001   0.00002   0.00001   0.00003   2.88006
    R5        2.77905   0.00000   0.00001  -0.00003  -0.00003   2.77902
    R6        2.05635   0.00001   0.00000   0.00002   0.00002   2.05637
    R7        2.04896   0.00000   0.00000   0.00000   0.00000   2.04895
    R8        2.05109   0.00001   0.00000   0.00002   0.00002   2.05111
    R9        2.05188   0.00000   0.00000   0.00001   0.00001   2.05188
   R10        1.90758   0.00000  -0.00001   0.00001   0.00000   1.90758
   R11        1.91292   0.00000   0.00002  -0.00002   0.00000   1.91292
   R12        3.91721   0.00002  -0.00003   0.00027   0.00024   3.91746
   R13        1.81353   0.00000   0.00000   0.00001   0.00001   1.81354
   R14        3.80438   0.00000   0.00002   0.00018   0.00020   3.80457
   R15        4.29584   0.00000  -0.00007  -0.00006  -0.00012   4.29572
   R16        3.85341   0.00000  -0.00002   0.00004   0.00002   3.85344
   R17        2.86031   0.00001   0.00000   0.00001   0.00001   2.86032
   R18        2.47630   0.00000   0.00000   0.00000   0.00000   2.47630
   R19        2.29154   0.00000   0.00000  -0.00001  -0.00001   2.29153
   R20        2.87608   0.00000  -0.00001   0.00002   0.00001   2.87609
   R21        2.78356   0.00000   0.00001   0.00002   0.00003   2.78360
   R22        2.05584   0.00000   0.00000   0.00002   0.00001   2.05585
   R23        2.05335   0.00000   0.00000   0.00000   0.00000   2.05335
   R24        2.04980   0.00000   0.00000   0.00000  -0.00001   2.04979
   R25        2.04695   0.00000   0.00000   0.00000   0.00000   2.04695
   R26        1.91074   0.00000   0.00000   0.00001   0.00001   1.91075
   R27        1.90856   0.00000   0.00000  -0.00001   0.00000   1.90856
   R28        1.81947   0.00000   0.00000   0.00000   0.00000   1.81947
    A1        2.09705  -0.00004   0.00002  -0.00021  -0.00019   2.09686
    A2        2.11704   0.00001  -0.00002   0.00010   0.00009   2.11713
    A3        2.06860   0.00003   0.00000   0.00011   0.00011   2.06871
    A4        1.98849  -0.00003  -0.00003  -0.00027  -0.00031   1.98818
    A5        1.87114   0.00001  -0.00004   0.00002  -0.00002   1.87112
    A6        1.83540   0.00000   0.00007   0.00006   0.00013   1.83554
    A7        1.97325   0.00002   0.00000   0.00013   0.00013   1.97338
    A8        1.90963   0.00000  -0.00002   0.00009   0.00008   1.90971
    A9        1.87792  -0.00001   0.00003  -0.00003   0.00000   1.87792
   A10        1.90001   0.00000   0.00000   0.00006   0.00007   1.90008
   A11        1.95551  -0.00001   0.00003  -0.00010  -0.00007   1.95544
   A12        1.94180   0.00000   0.00000  -0.00002  -0.00002   1.94178
   A13        1.86643   0.00000  -0.00002   0.00003   0.00002   1.86645
   A14        1.90002   0.00000   0.00001   0.00000   0.00001   1.90003
   A15        1.89788   0.00000  -0.00003   0.00003  -0.00001   1.89787
   A16        1.90665  -0.00001  -0.00003   0.00002  -0.00001   1.90664
   A17        1.91759   0.00001  -0.00002   0.00002  -0.00001   1.91759
   A18        1.94961  -0.00001  -0.00008  -0.00020  -0.00027   1.94933
   A19        1.84785   0.00000  -0.00008   0.00009   0.00001   1.84786
   A20        1.97943   0.00001   0.00042  -0.00007   0.00035   1.97977
   A21        1.85891   0.00000  -0.00022   0.00016  -0.00006   1.85885
   A22        1.99061  -0.00003   0.00005  -0.00028  -0.00023   1.99038
   A23        2.03447  -0.00001  -0.00010  -0.00018  -0.00026   2.03421
   A24        1.39091   0.00000  -0.00003  -0.00008  -0.00012   1.39079
   A25        1.68618   0.00001   0.00026   0.00021   0.00046   1.68664
   A26        1.63048   0.00000   0.00013  -0.00007   0.00005   1.63053
   A27        1.61446  -0.00001   0.00001   0.00000   0.00001   1.61447
   A28        1.98345   0.00000   0.00002  -0.00003  -0.00001   1.98344
   A29        2.15127   0.00000  -0.00002   0.00003   0.00001   2.15129
   A30        2.14772   0.00000   0.00000  -0.00001  -0.00001   2.14771
   A31        1.98284   0.00000  -0.00001  -0.00004  -0.00005   1.98279
   A32        1.89155  -0.00001  -0.00003   0.00008   0.00005   1.89160
   A33        1.82795   0.00000   0.00002  -0.00003  -0.00001   1.82795
   A34        1.97353   0.00000   0.00002  -0.00007  -0.00005   1.97348
   A35        1.91135   0.00000   0.00001   0.00001   0.00002   1.91137
   A36        1.86765   0.00000  -0.00001   0.00005   0.00004   1.86769
   A37        1.93943   0.00000   0.00001  -0.00006  -0.00005   1.93939
   A38        1.90897   0.00000   0.00001   0.00002   0.00003   1.90899
   A39        1.92946   0.00000  -0.00001   0.00003   0.00001   1.92948
   A40        1.89678   0.00000  -0.00001  -0.00001  -0.00002   1.89676
   A41        1.89494   0.00000   0.00000   0.00001   0.00001   1.89495
   A42        1.89338   0.00000   0.00000   0.00002   0.00002   1.89340
   A43        1.96006  -0.00003  -0.00013   0.00012  -0.00001   1.96005
   A44        1.94615   0.00001   0.00001   0.00004   0.00005   1.94620
   A45        1.89218   0.00001   0.00014  -0.00009   0.00005   1.89224
   A46        1.91118   0.00000  -0.00003  -0.00005  -0.00008   1.91110
   A47        1.90179   0.00002   0.00002  -0.00003  -0.00001   1.90178
   A48        1.84855  -0.00001   0.00000  -0.00001  -0.00001   1.84854
   A49        1.92229   0.00000  -0.00001   0.00000  -0.00001   1.92228
   A50        3.30063   0.00001   0.00027   0.00021   0.00047   3.30111
   A51        3.24494  -0.00001   0.00014  -0.00006   0.00007   3.24500
   A52        3.49120   0.00000   0.00019  -0.00008   0.00012   3.49131
   A53        3.23361   0.00002   0.00085   0.00021   0.00107   3.23468
    D1       -0.78915   0.00001  -0.00021  -0.00028  -0.00049  -0.78965
    D2       -2.98613  -0.00001  -0.00016  -0.00027  -0.00043  -2.98656
    D3        1.30181   0.00000  -0.00021  -0.00028  -0.00048   1.30132
    D4        2.38674   0.00001  -0.00029  -0.00041  -0.00070   2.38605
    D5        0.18977   0.00000  -0.00024  -0.00040  -0.00064   0.18913
    D6       -1.80548   0.00001  -0.00028  -0.00041  -0.00069  -1.80617
    D7        0.03209   0.00000  -0.00032  -0.00042  -0.00075   0.03134
    D8        3.14032  -0.00001  -0.00025  -0.00030  -0.00055   3.13977
    D9        0.05805   0.00001   0.00083   0.00126   0.00209   0.06014
   D10       -3.04978   0.00002   0.00075   0.00114   0.00189  -3.04789
   D11       -3.10687  -0.00001   0.00012   0.00007   0.00018  -3.10669
   D12        1.11568  -0.00001   0.00012   0.00004   0.00016   1.11583
   D13       -1.01305   0.00000   0.00014   0.00009   0.00023  -1.01282
   D14       -0.96480   0.00000   0.00004  -0.00001   0.00002  -0.96478
   D15       -3.02544   0.00000   0.00004  -0.00004   0.00000  -3.02544
   D16        1.12902   0.00000   0.00006   0.00001   0.00007   1.12909
   D17        1.12776   0.00000   0.00006   0.00010   0.00016   1.12791
   D18       -0.93288   0.00000   0.00006   0.00007   0.00013  -0.93275
   D19       -3.06161   0.00001   0.00008   0.00013   0.00020  -3.06140
   D20       -2.53226   0.00000  -0.00090  -0.00035  -0.00126  -2.53352
   D21        1.73097   0.00000  -0.00077  -0.00049  -0.00126   1.72971
   D22       -0.32802   0.00000  -0.00043  -0.00057  -0.00101  -0.32903
   D23        1.54487   0.00001  -0.00083  -0.00011  -0.00094   1.54394
   D24       -0.47508   0.00001  -0.00070  -0.00024  -0.00094  -0.47602
   D25       -2.53407   0.00001  -0.00036  -0.00033  -0.00069  -2.53476
   D26       -0.56577   0.00000  -0.00082  -0.00028  -0.00111  -0.56688
   D27       -2.58571   0.00000  -0.00069  -0.00042  -0.00112  -2.58683
   D28        1.63848   0.00000  -0.00036  -0.00051  -0.00086   1.63761
   D29        0.29322   0.00000   0.00065   0.00090   0.00155   0.29477
   D30       -2.72462   0.00002   0.00152   0.00108   0.00260  -2.72202
   D31        2.45707  -0.00001   0.00088   0.00072   0.00160   2.45867
   D32       -0.56077   0.00001   0.00175   0.00090   0.00265  -0.55812
   D33       -1.80061   0.00000   0.00086   0.00090   0.00175  -1.79885
   D34        1.46474   0.00002   0.00173   0.00107   0.00281   1.46754
   D35       -0.19880  -0.00001  -0.00082  -0.00120  -0.00202  -0.20082
   D36       -2.97329   0.00000  -0.00050  -0.00123  -0.00172  -2.97501
   D37        1.93627  -0.00001  -0.00016  -0.00247  -0.00264   1.93363
   D38       -0.17020   0.00000   0.00016  -0.00249  -0.00234  -0.17254
   D39       -2.21970  -0.00001  -0.00016  -0.00258  -0.00274  -2.22245
   D40        2.16598  -0.00001   0.00073  -0.00132  -0.00059   2.16539
   D41        0.01345   0.00000   0.00086  -0.00138  -0.00052   0.01293
   D42       -2.01496   0.00000   0.00077  -0.00134  -0.00057  -2.01553
   D43       -1.32522  -0.00001   0.00054  -0.00125  -0.00070  -1.32592
   D44        2.80544   0.00000   0.00067  -0.00131  -0.00064   2.80480
   D45        0.77703   0.00000   0.00058  -0.00127  -0.00068   0.77634
   D46       -0.70784   0.00000   0.00004  -0.00027  -0.00023  -0.70808
   D47       -2.91706   0.00000   0.00005  -0.00022  -0.00017  -2.91723
   D48        1.37717   0.00000   0.00006  -0.00030  -0.00024   1.37693
   D49        2.47413   0.00000   0.00002  -0.00021  -0.00019   2.47394
   D50        0.26492   0.00000   0.00003  -0.00016  -0.00013   0.26479
   D51       -1.72404   0.00000   0.00005  -0.00024  -0.00019  -1.72424
   D52       -3.08026   0.00000  -0.00007   0.00013   0.00005  -3.08020
   D53        0.02105   0.00000  -0.00006   0.00007   0.00001   0.02106
   D54       -1.07139   0.00000   0.00001  -0.00035  -0.00034  -1.07173
   D55        3.11767   0.00000   0.00001  -0.00031  -0.00030   3.11737
   D56        1.03395   0.00000   0.00001  -0.00035  -0.00034   1.03361
   D57        1.09403   0.00000  -0.00003  -0.00032  -0.00035   1.09369
   D58       -1.00009   0.00000  -0.00003  -0.00028  -0.00031  -1.00040
   D59       -3.08381  -0.00001  -0.00003  -0.00033  -0.00035  -3.08416
   D60       -3.10823   0.00000  -0.00002  -0.00029  -0.00031  -3.10854
   D61        1.08083   0.00000  -0.00003  -0.00025  -0.00028   1.08055
   D62       -1.00289   0.00000  -0.00002  -0.00030  -0.00032  -1.00321
   D63       -0.57494   0.00000  -0.00031   0.00045   0.00014  -0.57480
   D64        1.59706   0.00000  -0.00041   0.00056   0.00015   1.59721
   D65       -2.67163   0.00000  -0.00042   0.00051   0.00009  -2.67154
   D66       -2.78954   0.00001  -0.00029   0.00049   0.00020  -2.78934
   D67       -0.61754   0.00000  -0.00039   0.00060   0.00021  -0.61733
   D68        1.39696   0.00000  -0.00040   0.00055   0.00015   1.39711
   D69        1.38769   0.00000  -0.00031   0.00048   0.00018   1.38787
   D70       -2.72349   0.00000  -0.00041   0.00059   0.00018  -2.72331
   D71       -0.70899   0.00000  -0.00042   0.00054   0.00012  -0.70887
         Item               Value     Threshold  Converged?
 Maximum Force            0.000043     0.000450     YES
 RMS     Force            0.000009     0.000300     YES
 Maximum Displacement     0.007763     0.001800     NO 
 RMS     Displacement     0.002018     0.001200     NO 
 Predicted change in Energy=-1.317675D-07
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Fri Jul  2 20:16:05 2021, MaxMem=  4294967296 cpu:        12.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.339560   -0.790897   -0.771104
      2          6           0       -1.899563   -2.036800   -0.031202
      3          6           0       -3.026749   -2.745283    0.710600
      4          1           0       -2.617074   -3.600028    1.237096
      5          1           0       -3.784819   -3.124911    0.032883
      6          1           0       -3.501147   -2.084378    1.429718
      7          7           0       -0.785279   -1.650381    0.847260
      8          1           0       -1.500021   -2.697282   -0.798193
      9          1           0       -0.125542   -2.412400    0.902540
     10          1           0       -1.124071   -1.508477    1.790542
     11          8           0       -3.424467   -0.806675   -1.490400
     12          1           0       -3.894502   -1.643139   -1.470660
     13          8           0       -1.676695    0.232540   -0.739036
     14         29           0        0.072384    0.141174    0.253802
     15         17           0        0.403714    2.387789    0.152025
     16          6           0        2.487346   -0.566629   -1.216466
     17          6           0        2.995232   -0.076629    0.122556
     18          6           0        4.271050   -0.768516    0.580753
     19          1           0        4.114041   -1.836403    0.705813
     20          1           0        4.586099   -0.350167    1.530650
     21          1           0        5.065008   -0.618695   -0.140704
     22          7           0        1.899131   -0.179932    1.101161
     23          1           0        3.190033    0.983276   -0.026433
     24          1           0        1.941354   -1.079187    1.561518
     25          1           0        2.040224    0.509110    1.825968
     26          8           0        3.437170   -0.772371   -2.095476
     27          1           0        3.055918   -1.028802   -2.941594
     28          8           0        1.310202   -0.713108   -1.468140
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.514374   0.000000
     3  C    2.547018   1.524063   0.000000
     4  H    3.464259   2.137073   1.084260   0.000000
     5  H    2.860558   2.177679   1.085398   1.743414   0.000000
     6  H    2.804638   2.168323   1.085808   1.765186   1.764746
     7  N    2.402833   1.470593   2.498335   2.703436   3.440159
     8  H    2.083234   1.088184   2.147012   2.491016   2.468574
     9  H    3.214379   2.039632   2.926543   2.780309   3.828092
    10  H    2.924785   2.049211   2.513195   2.628677   3.575165
    11  O    1.301790   2.442908   2.959862   3.986720   2.797224
    12  H    1.906185   2.491344   2.593379   3.576755   2.113841
    13  O    1.219771   2.387594   3.576524   4.413387   4.038877
    14  Cu   2.781486   2.951842   4.259686   4.711331   5.059065
    15  Cl   4.299042   4.991557   6.199074   6.793856   6.924440
    16  C    4.852594   4.776110   6.234209   6.424685   6.888087
    17  C    5.456081   5.274934   6.613000   6.719711   7.434324
    18  C    6.747457   6.329257   7.561900   7.476262   8.411289
    19  H    6.702488   6.061913   7.198401   6.978578   8.031506
    20  H    7.311434   6.880983   8.022750   7.907811   8.945099
    21  H    7.433350   7.108323   8.409734   8.354703   9.199495
    22  N    4.673881   4.377246   5.567572   5.666713   6.490101
    23  H    5.854795   5.918181   7.286546   7.505043   8.095017
    24  H    4.883694   4.266898   5.308671   5.219114   6.269831
    25  H    5.255218   5.045063   6.124487   6.238767   7.095942
    26  O    5.926628   5.860096   7.317697   7.466963   7.888060
    27  H    5.820551   5.834658   7.299566   7.500366   7.748347
    28  O    3.716541   3.757598   5.261729   5.574594   5.833447
                    6          7          8          9         10
     6  H    0.000000
     7  N    2.811326   0.000000
     8  H    3.056754   2.077107   0.000000
     9  H    3.432233   1.009446   2.205186   0.000000
    10  H    2.472316   1.012274   2.873351   1.613284   0.000000
    11  O    3.188337   3.625163   2.785146   4.380345   4.068037
    12  H    2.960002   3.878154   2.701290   4.519834   4.281222
    13  O    3.660632   2.618464   2.935740   3.478010   3.120144
    14  Cu   4.371039   2.073029   3.411156   2.642116   2.552337
    15  Cl   6.072950   4.266600   5.512265   4.887248   4.494414
    16  C    6.720707   4.017905   4.540234   3.837218   4.792860
    17  C    6.924065   4.158625   5.284213   3.975353   4.669157
    18  C    7.928384   5.139569   6.239141   4.704882   5.578392
    19  H    7.653537   4.904890   5.875444   4.283053   5.359290
    20  H    8.271713   5.568598   6.926277   5.181398   5.832261
    21  H    8.831391   6.022152   6.917545   5.589951   6.544167
    22  N    5.735667   3.071277   4.636683   3.020375   3.373430
    23  H    7.503518   4.847948   6.011550   4.835974   5.302993
    24  H    5.536118   2.875927   4.475436   2.546324   3.103800
    25  H    6.131068   3.688460   5.449817   3.752130   3.752956
    26  O    7.892313   5.221079   5.455646   4.936670   6.037210
    27  H    7.950957   5.431075   5.304203   5.178165   6.332102
    28  O    5.781612   3.260460   3.504729   3.251012   4.144551
                   11         12         13         14         15
    11  O    0.000000
    12  H    0.959685   0.000000
    13  O    2.167769   2.995348   0.000000
    14  Cu   4.021023   4.679073   2.013294   0.000000
    15  Cl   5.249488   6.111967   3.125250   2.273195   0.000000
    16  C    5.923022   6.476996   4.266832   2.914570   3.865601
    17  C    6.659364   7.242978   4.760760   2.933889   3.576337
    18  C    7.969448   8.464603   6.174110   4.308506   5.010225
    19  H    7.919141   8.301274   6.316704   4.522181   5.649513
    20  H    8.573465   9.088467   6.686824   4.716501   5.185494
    21  H    8.598151   9.115432   6.821523   5.065504   5.554484
    22  N    5.953964   6.505492   4.042647   2.039150   3.119347
    23  H    7.007049   7.692495   4.975586   3.241513   3.125392
    24  H    6.179037   6.600709   4.483688   2.586977   4.046100
    25  H    6.526288   7.121861   4.524514   2.545482   3.001613
    26  O    6.888349   7.409592   5.385295   4.204219   4.923386
    27  H    6.644599   7.130876   5.370277   4.525581   5.317684
    28  O    4.735645   5.287145   3.216737   2.286280   3.614169
                   16         17         18         19         20
    16  C    0.000000
    17  C    1.513614   0.000000
    18  C    2.540148   1.521960   0.000000
    19  H    2.820216   2.165347   1.086588   0.000000
    20  H    3.463851   2.142057   1.084702   1.764112   0.000000
    21  H    2.793621   2.155717   1.083197   1.761744   1.759229
    22  N    2.422174   1.473016   2.498650   2.793926   2.726396
    23  H    2.076572   1.087908   2.146171   3.056234   2.480238
    24  H    2.877154   2.046068   2.546743   2.454827   2.743556
    25  H    3.257842   2.038809   2.856479   3.325191   2.703155
    26  O    1.310402   2.366227   2.803135   3.072057   3.827151
    27  H    1.874285   3.209258   3.735133   3.882708   4.775246
    28  O    1.212627   2.403071   3.601062   3.721475   4.456004
                   21         22         23         24         25
    21  H    0.000000
    22  N    3.428924   0.000000
    23  H    2.468785   2.071461   0.000000
    24  H    3.587036   1.011124   2.886961   0.000000
    25  H    3.780088   1.009966   2.231207   1.613195   0.000000
    26  O    2.548452   3.596531   2.724759   3.962979   4.355614
    27  H    3.471256   4.289826   3.544659   4.639268   5.111405
    28  O    3.983663   2.689316   2.913761   3.116279   3.588579
                   26         27         28
    26  O    0.000000
    27  H    0.962822   0.000000
    28  O    2.218345   2.306134   0.000000
 Stoichiometry    C6H14ClCuN2O4(1+,2)
 Framework group  C1[X(C6H14ClCuN2O4)]
 Deg. of freedom    78
 Full point group                 C1      NOp   1
 RotChk:  IX=0 Diff= 3.07D-03
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        2.628884    0.080272    0.647830
      2          6           0        2.478728   -1.179759   -0.178671
      3          6           0        3.738824   -1.572659   -0.940614
      4          1           0        3.530760   -2.459498   -1.528700
      5          1           0        4.557749   -1.820912   -0.272916
      6          1           0        4.060340   -0.777417   -1.606343
      7          7           0        1.312080   -0.989708   -1.053575
      8          1           0        2.229841   -1.961348    0.536395
      9          1           0        0.836794   -1.872517   -1.170759
     10          1           0        1.617043   -0.714480   -1.978748
     11          8           0        3.686190    0.255129    1.386875
     12          1           0        4.329077   -0.454589    1.323704
     13          8           0        1.757031    0.933113    0.667218
     14         29           0        0.077164    0.526420   -0.365255
     15         17           0       -0.741617    2.633694   -0.127747
     16          6           0       -2.131454   -0.790285    1.006973
     17          6           0       -2.726622   -0.335702   -0.308381
     18          6           0       -3.815827   -1.258634   -0.835820
     19          1           0       -3.426637   -2.255292   -1.025236
     20          1           0       -4.209493   -0.857366   -1.763499
     21          1           0       -4.627680   -1.335032   -0.122816
     22          7           0       -1.628734   -0.130614   -1.268775
     23          1           0       -3.151063    0.643302   -0.096375
     24          1           0       -1.468980   -0.984544   -1.786127
     25          1           0       -1.913737    0.557331   -1.951078
     26          8           0       -3.017964   -1.257459    1.851368
     27          1           0       -2.594763   -1.479690    2.687155
     28          8           0       -0.952524   -0.691293    1.273035
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.7674708      0.3290867      0.2926700
 Leave Link  202 at Fri Jul  2 20:16:05 2021, MaxMem=  4294967296 cpu:         0.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l301.exe)
 Standard basis: 6-31++G(d,p) (6D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   387 symmetry adapted cartesian basis functions of A   symmetry.
 There are   384 symmetry adapted basis functions of A   symmetry.
   384 basis functions,   669 primitive gaussians,   387 cartesian basis functions
    71 alpha electrons       70 beta electrons
       nuclear repulsion energy      1566.1643803947 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   28 NActive=   28 NUniq=   28 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   28.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      28
 GePol: Total number of spheres                      =      28
 GePol: Number of exposed spheres                    =      28 (100.00%)
 GePol: Number of points                             =    2171
 GePol: Average weight of points                     =       0.14
 GePol: Minimum weight of points                     =   0.11D-11
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     134
 GePol: Fraction of low-weight points (<1% of avg)   =       6.17%
 GePol: Cavity surface area                          =    294.680 Ang**2
 GePol: Cavity volume                                =    305.271 Ang**3
 Leave Link  301 at Fri Jul  2 20:16:05 2021, MaxMem=  4294967296 cpu:         0.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   384 RedAO= T EigKep=  1.88D-06  NBF=   384
 NBsUse=   383 1.00D-06 EigRej=  7.15D-07 NBFU=   383
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   382   383   383   383   383 MxSgAt=    28 MxSgA2=    28.
 Leave Link  302 at Fri Jul  2 20:16:06 2021, MaxMem=  4294967296 cpu:         6.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Fri Jul  2 20:16:06 2021, MaxMem=  4294967296 cpu:         3.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l401.exe)
 Initial guess from the checkpoint file:  "/gpfs/scratch/acf6/Gau-24394.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000   -0.000919   -0.000066   -0.000100 Ang=  -0.11 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7530 S= 0.5015
 Leave Link  401 at Fri Jul  2 20:16:07 2021, MaxMem=  4294967296 cpu:        15.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=      476945 IEndB=      476945 NGot=  4294967296 MDV=  4294657148
 LenX=  4294657148 LenY=  4294506938
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 880000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    14139723.
 Iteration    1 A*A^-1 deviation from unit magnitude is 6.66D-15 for    160.
 Iteration    1 A*A^-1 deviation from orthogonality  is 2.91D-15 for   2115    656.
 Iteration    1 A^-1*A deviation from unit magnitude is 5.77D-15 for    144.
 Iteration    1 A^-1*A deviation from orthogonality  is 5.88D-13 for   1131   1129.
 E= -2747.59157977339    
 DIIS: error= 1.57D-04 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2747.59157977339     IErMin= 1 ErrMin= 1.57D-04
 ErrMax= 1.57D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.63D-05 BMatP= 6.63D-05
 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.57D-03
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=     0.465 Goal=   None    Shift=    0.000
 Gap=     0.466 Goal=   None    Shift=    0.000
 RMSDP=1.67D-04 MaxDP=1.71D-02              OVMax= 5.99D-04

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  9.22D-05    CP:  1.00D+00
 E= -2747.59159049183     Delta-E=       -0.000010718437 Rises=F Damp=F
 DIIS: error= 1.68D-05 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -2747.59159049183     IErMin= 2 ErrMin= 1.68D-05
 ErrMax= 1.68D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.01D-07 BMatP= 6.63D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.535D-01 0.105D+01
 Coeff:     -0.535D-01 0.105D+01
 Gap=     0.332 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=1.34D-05 MaxDP=1.49D-03 DE=-1.07D-05 OVMax= 1.60D-04

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  6.50D-06    CP:  1.00D+00  1.05D+00
 E= -2747.59159091174     Delta-E=       -0.000000419911 Rises=F Damp=F
 DIIS: error= 4.19D-06 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2747.59159091174     IErMin= 3 ErrMin= 4.19D-06
 ErrMax= 4.19D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.14D-08 BMatP= 8.01D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.112D-01 0.616D-01 0.950D+00
 Coeff:     -0.112D-01 0.616D-01 0.950D+00
 Gap=     0.332 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=7.36D-06 MaxDP=7.53D-04 DE=-4.20D-07 OVMax= 4.05D-05

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  5.94D-06    CP:  1.00D+00  1.05D+00  1.03D+00
 E= -2747.59159092977     Delta-E=       -0.000000018028 Rises=F Damp=F
 DIIS: error= 3.31D-06 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2747.59159092977     IErMin= 4 ErrMin= 3.31D-06
 ErrMax= 3.31D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.83D-08 BMatP= 8.14D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.673D-03-0.102D+00 0.520D+00 0.581D+00
 Coeff:      0.673D-03-0.102D+00 0.520D+00 0.581D+00
 Gap=     0.332 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=5.68D-06 MaxDP=6.56D-04 DE=-1.80D-08 OVMax= 1.77D-05

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  9.66D-07    CP:  1.00D+00  1.05D+00  1.18D+00  3.55D-01
 E= -2747.59159094191     Delta-E=       -0.000000012137 Rises=F Damp=F
 DIIS: error= 1.16D-06 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2747.59159094191     IErMin= 5 ErrMin= 1.16D-06
 ErrMax= 1.16D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.64D-09 BMatP= 6.83D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.801D-03-0.532D-01 0.215D+00 0.284D+00 0.553D+00
 Coeff:      0.801D-03-0.532D-01 0.215D+00 0.284D+00 0.553D+00
 Gap=     0.332 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=1.98D-06 MaxDP=2.73D-04 DE=-1.21D-08 OVMax= 8.81D-06

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  4.65D-07    CP:  1.00D+00  1.05D+00  1.16D+00  5.47D-01  6.89D-01
 E= -2747.59159094264     Delta-E=       -0.000000000736 Rises=F Damp=F
 DIIS: error= 5.68D-07 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2747.59159094264     IErMin= 6 ErrMin= 5.68D-07
 ErrMax= 5.68D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.69D-10 BMatP= 3.64D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.118D-03 0.107D-01-0.807D-01-0.730D-01 0.233D+00 0.910D+00
 Coeff:      0.118D-03 0.107D-01-0.807D-01-0.730D-01 0.233D+00 0.910D+00
 Gap=     0.332 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=3.87D-07 MaxDP=5.81D-05 DE=-7.36D-10 OVMax= 1.36D-05

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  2.04D-07    CP:  1.00D+00  1.05D+00  1.17D+00  5.12D-01  8.79D-01
                    CP:  9.72D-01
 E= -2747.59159094342     Delta-E=       -0.000000000779 Rises=F Damp=F
 DIIS: error= 4.87D-07 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2747.59159094342     IErMin= 7 ErrMin= 4.87D-07
 ErrMax= 4.87D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.44D-10 BMatP= 7.69D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.128D-03 0.900D-02-0.353D-01-0.463D-01-0.782D-01 0.246D-01
 Coeff-Com:  0.113D+01
 Coeff:     -0.128D-03 0.900D-02-0.353D-01-0.463D-01-0.782D-01 0.246D-01
 Coeff:      0.113D+01
 Gap=     0.332 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=2.35D-07 MaxDP=2.82D-05 DE=-7.79D-10 OVMax= 1.42D-05

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  1.20D-07    CP:  1.00D+00  1.05D+00  1.17D+00  5.10D-01  9.49D-01
                    CP:  1.26D+00  1.35D+00
 E= -2747.59159094385     Delta-E=       -0.000000000428 Rises=F Damp=F
 DIIS: error= 4.20D-07 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2747.59159094385     IErMin= 8 ErrMin= 4.20D-07
 ErrMax= 4.20D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.73D-10 BMatP= 2.44D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.616D-04-0.559D-02 0.423D-01 0.384D-01-0.119D+00-0.475D+00
 Coeff-Com: -0.455D-01 0.156D+01
 Coeff:     -0.616D-04-0.559D-02 0.423D-01 0.384D-01-0.119D+00-0.475D+00
 Coeff:     -0.455D-01 0.156D+01
 Gap=     0.332 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=3.41D-07 MaxDP=6.76D-05 DE=-4.28D-10 OVMax= 2.16D-05

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  7.31D-08    CP:  1.00D+00  1.05D+00  1.16D+00  5.16D-01  1.00D+00
                    CP:  1.56D+00  2.07D+00  2.44D+00
 E= -2747.59159094452     Delta-E=       -0.000000000672 Rises=F Damp=F
 DIIS: error= 2.98D-07 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2747.59159094452     IErMin= 9 ErrMin= 2.98D-07
 ErrMax= 2.98D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.11D-10 BMatP= 1.73D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.113D-03-0.146D-01 0.691D-01 0.798D-01 0.148D-01-0.352D+00
 Coeff-Com: -0.138D+01 0.107D+01 0.151D+01
 Coeff:      0.113D-03-0.146D-01 0.691D-01 0.798D-01 0.148D-01-0.352D+00
 Coeff:     -0.138D+01 0.107D+01 0.151D+01
 Gap=     0.332 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=5.65D-07 MaxDP=1.09D-04 DE=-6.72D-10 OVMax= 3.58D-05

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  2.46D-07    CP:  1.00D+00  1.05D+00  1.16D+00  5.32D-01  1.07D+00
                    CP:  2.02D+00  3.00D+00  3.00D+00  2.31D+00
 E= -2747.59159094500     Delta-E=       -0.000000000477 Rises=F Damp=F
 DIIS: error= 1.11D-07 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2747.59159094500     IErMin=10 ErrMin= 1.11D-07
 ErrMax= 1.11D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.28D-11 BMatP= 1.11D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.838D-04-0.547D-02 0.193D-01 0.266D-01 0.568D-01 0.176D-02
 Coeff-Com: -0.698D+00-0.568D-01 0.778D+00 0.877D+00
 Coeff:      0.838D-04-0.547D-02 0.193D-01 0.266D-01 0.568D-01 0.176D-02
 Coeff:     -0.698D+00-0.568D-01 0.778D+00 0.877D+00
 Gap=     0.332 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=2.18D-07 MaxDP=3.33D-05 DE=-4.77D-10 OVMax= 1.61D-05

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  8.78D-08    CP:  1.00D+00  1.05D+00  1.15D+00  5.30D-01  1.11D+00
                    CP:  2.19D+00  3.00D+00  3.00D+00  2.80D+00  1.65D+00
 E= -2747.59159094505     Delta-E=       -0.000000000048 Rises=F Damp=F
 DIIS: error= 5.25D-08 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2747.59159094505     IErMin=11 ErrMin= 5.25D-08
 ErrMax= 5.25D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.16D-12 BMatP= 3.28D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.772D-05 0.260D-02-0.142D-01-0.150D-01 0.105D-01 0.101D+00
 Coeff-Com:  0.209D+00-0.330D+00-0.229D+00 0.262D+00 0.100D+01
 Coeff:     -0.772D-05 0.260D-02-0.142D-01-0.150D-01 0.105D-01 0.101D+00
 Coeff:      0.209D+00-0.330D+00-0.229D+00 0.262D+00 0.100D+01
 Gap=     0.332 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=9.92D-08 MaxDP=1.90D-05 DE=-4.82D-11 OVMax= 5.33D-06

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  1.56D-08    CP:  1.00D+00  1.05D+00  1.15D+00  5.33D-01  1.12D+00
                    CP:  2.27D+00  3.00D+00  3.00D+00  3.00D+00  1.89D+00
                    CP:  1.19D+00
 E= -2747.59159094516     Delta-E=       -0.000000000109 Rises=F Damp=F
 DIIS: error= 3.01D-08 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2747.59159094516     IErMin=12 ErrMin= 3.01D-08
 ErrMax= 3.01D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.02D-12 BMatP= 5.16D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.868D-05 0.109D-02-0.502D-02-0.575D-02-0.302D-02 0.244D-01
 Coeff-Com:  0.110D+00-0.750D-01-0.124D+00-0.675D-02 0.259D+00 0.825D+00
 Coeff:     -0.868D-05 0.109D-02-0.502D-02-0.575D-02-0.302D-02 0.244D-01
 Coeff:      0.110D+00-0.750D-01-0.124D+00-0.675D-02 0.259D+00 0.825D+00
 Gap=     0.332 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=2.88D-08 MaxDP=3.94D-06 DE=-1.09D-10 OVMax= 1.02D-06

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  6.13D-09    CP:  1.00D+00  1.05D+00  1.15D+00  5.34D-01  1.12D+00
                    CP:  2.27D+00  3.00D+00  3.00D+00  3.00D+00  1.91D+00
                    CP:  1.25D+00  1.31D+00
 E= -2747.59159094513     Delta-E=        0.000000000025 Rises=F Damp=F
 DIIS: error= 2.66D-08 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=12 EnMin= -2747.59159094516     IErMin=13 ErrMin= 2.66D-08
 ErrMax= 2.66D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.25D-13 BMatP= 1.02D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.518D-06-0.708D-03 0.412D-02 0.423D-02-0.516D-02-0.332D-01
 Coeff-Com: -0.478D-01 0.106D+00 0.533D-01-0.102D+00-0.313D+00 0.215D+00
 Coeff-Com:  0.112D+01
 Coeff:      0.518D-06-0.708D-03 0.412D-02 0.423D-02-0.516D-02-0.332D-01
 Coeff:     -0.478D-01 0.106D+00 0.533D-01-0.102D+00-0.313D+00 0.215D+00
 Coeff:      0.112D+01
 Gap=     0.332 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=8.40D-09 MaxDP=1.14D-06 DE= 2.46D-11 OVMax= 1.16D-06

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  5.64D-09    CP:  1.00D+00  1.05D+00  1.15D+00  5.34D-01  1.12D+00
                    CP:  2.26D+00  3.00D+00  3.00D+00  3.00D+00  1.92D+00
                    CP:  1.30D+00  1.44D+00  1.40D+00
 E= -2747.59159094505     Delta-E=        0.000000000085 Rises=F Damp=F
 DIIS: error= 2.27D-08 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=12 EnMin= -2747.59159094516     IErMin=14 ErrMin= 2.27D-08
 ErrMax= 2.27D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.94D-13 BMatP= 6.25D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.493D-05-0.520D-03 0.223D-02 0.259D-02 0.281D-02-0.855D-02
 Coeff-Com: -0.555D-01 0.257D-01 0.626D-01 0.193D-01-0.977D-01-0.502D+00
 Coeff-Com: -0.173D+00 0.172D+01
 Coeff:      0.493D-05-0.520D-03 0.223D-02 0.259D-02 0.281D-02-0.855D-02
 Coeff:     -0.555D-01 0.257D-01 0.626D-01 0.193D-01-0.977D-01-0.502D+00
 Coeff:     -0.173D+00 0.172D+01
 Gap=     0.332 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=1.50D-08 MaxDP=2.18D-06 DE= 8.46D-11 OVMax= 1.64D-06

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  5.82D-09    CP:  1.00D+00  1.05D+00  1.15D+00  5.33D-01  1.12D+00
                    CP:  2.26D+00  3.00D+00  3.00D+00  3.00D+00  1.92D+00
                    CP:  1.32D+00  1.51D+00  1.94D+00  2.11D+00
 E= -2747.59159094506     Delta-E=       -0.000000000014 Rises=F Damp=F
 DIIS: error= 1.65D-08 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=12 EnMin= -2747.59159094516     IErMin=15 ErrMin= 1.65D-08
 ErrMax= 1.65D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.22D-13 BMatP= 3.94D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.312D-06 0.753D-03-0.441D-02-0.450D-02 0.566D-02 0.372D-01
 Coeff-Com:  0.471D-01-0.115D+00-0.525D-01 0.115D+00 0.334D+00-0.271D+00
 Coeff-Com: -0.125D+01 0.122D+00 0.203D+01
 Coeff:     -0.312D-06 0.753D-03-0.441D-02-0.450D-02 0.566D-02 0.372D-01
 Coeff:      0.471D-01-0.115D+00-0.525D-01 0.115D+00 0.334D+00-0.271D+00
 Coeff:     -0.125D+01 0.122D+00 0.203D+01
 Gap=     0.332 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=1.83D-08 MaxDP=1.87D-06 DE=-1.36D-11 OVMax= 2.65D-06

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  7.11D-09    CP:  1.00D+00  1.05D+00  1.15D+00  5.33D-01  1.12D+00
                    CP:  2.25D+00  3.00D+00  3.00D+00  3.00D+00  1.92D+00
                    CP:  1.34D+00  1.57D+00  2.98D+00  3.00D+00  2.41D+00
 E= -2747.59159094505     Delta-E=        0.000000000013 Rises=F Damp=F
 DIIS: error= 6.46D-09 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=12 EnMin= -2747.59159094516     IErMin=16 ErrMin= 6.46D-09
 ErrMax= 6.46D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.18D-14 BMatP= 2.22D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.216D-05 0.535D-03-0.279D-02-0.300D-02 0.134D-02 0.191D-01
 Coeff-Com:  0.425D-01-0.601D-01-0.470D-01 0.423D-01 0.184D+00 0.825D-01
 Coeff-Com: -0.475D+00-0.617D+00 0.868D+00 0.965D+00
 Coeff:     -0.216D-05 0.535D-03-0.279D-02-0.300D-02 0.134D-02 0.191D-01
 Coeff:      0.425D-01-0.601D-01-0.470D-01 0.423D-01 0.184D+00 0.825D-01
 Coeff:     -0.475D+00-0.617D+00 0.868D+00 0.965D+00
 Gap=     0.332 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=8.29D-09 MaxDP=7.17D-07 DE= 1.27D-11 OVMax= 1.19D-06

 Error on total polarization charges =  0.01460
 SCF Done:  E(UBHandHLYP) =  -2747.59159095     A.U. after   16 cycles
            NFock= 16  Conv=0.83D-08     -V/T= 2.0031
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7530 S= 0.5015
 <L.S>= 0.000000000000E+00
 KE= 2.739168895660D+03 PE=-9.639643536789D+03 EE= 2.586718669789D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7530,   after     0.7500
 Leave Link  502 at Fri Jul  2 20:18:31 2021, MaxMem=  4294967296 cpu:      2265.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   383
 NBasis=   384 NAE=    71 NBE=    70 NFC=     0 NFV=     0
 NROrb=    383 NOA=    71 NOB=    70 NVA=   312 NVB=   313

 **** Warning!!: The largest alpha MO coefficient is  0.13923781D+03


 **** Warning!!: The largest beta MO coefficient is  0.13616180D+03

 Leave Link  801 at Fri Jul  2 20:18:31 2021, MaxMem=  4294967296 cpu:         0.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1101.exe)
 Using compressed storage, NAtomX=    28.
 Will process     29 centers per pass.
 Leave Link 1101 at Fri Jul  2 20:18:32 2021, MaxMem=  4294967296 cpu:        16.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Fri Jul  2 20:18:32 2021, MaxMem=  4294967296 cpu:         0.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    28.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966968.
 G2DrvN: will do    29 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     255
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Fri Jul  2 20:23:01 2021, MaxMem=  4294967296 cpu:      4268.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294966246 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 880000000 NMat=  87 IRICut=     217 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=   87 NMatS0=     87 NMatT0=    0 NMatD0=   87 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are    87 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
     84 vectors produced by pass  0 Test12= 5.06D-14 1.15D-09 XBig12= 1.17D+02 2.61D+00.
 AX will form    84 AO Fock derivatives at one time.
     84 vectors produced by pass  1 Test12= 5.06D-14 1.15D-09 XBig12= 1.12D+01 5.03D-01.
     84 vectors produced by pass  2 Test12= 5.06D-14 1.15D-09 XBig12= 2.54D-01 1.49D-01.
     84 vectors produced by pass  3 Test12= 5.06D-14 1.15D-09 XBig12= 3.28D-03 5.33D-03.
     84 vectors produced by pass  4 Test12= 5.06D-14 1.15D-09 XBig12= 3.65D-05 5.28D-04.
     84 vectors produced by pass  5 Test12= 5.06D-14 1.15D-09 XBig12= 3.58D-07 4.09D-05.
     80 vectors produced by pass  6 Test12= 5.06D-14 1.15D-09 XBig12= 3.97D-09 4.51D-06.
     29 vectors produced by pass  7 Test12= 5.06D-14 1.15D-09 XBig12= 4.06D-11 4.67D-07.
      3 vectors produced by pass  8 Test12= 5.06D-14 1.15D-09 XBig12= 3.11D-13 2.56D-08.
      2 vectors produced by pass  9 Test12= 5.06D-14 1.15D-09 XBig12= 4.28D-15 3.55D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 1.78D-14
 Solved reduced A of dimension   618 with    87 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      155.89 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Fri Jul  2 20:40:45 2021, MaxMem=  4294967296 cpu:     16972.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     255
 Leave Link  701 at Fri Jul  2 20:40:55 2021, MaxMem=  4294967296 cpu:       152.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Fri Jul  2 20:40:55 2021, MaxMem=  4294967296 cpu:         0.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Fri Jul  2 20:44:30 2021, MaxMem=  4294967296 cpu:      3425.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l716.exe)
 Dipole        = 1.64346913D+00-5.93595193D+00-2.17093921D+00
 Polarizability= 1.74790157D+02-7.44447373D+00 1.53055062D+02
                 5.03054776D+00 2.09553102D+00 1.39833353D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6          -0.000006113   -0.000015713    0.000012861
      2        6           0.000004816   -0.000021849   -0.000004086
      3        6           0.000006728   -0.000007097    0.000018413
      4        1           0.000008518   -0.000000151    0.000022436
      5        1           0.000007206   -0.000014467    0.000014664
      6        1           0.000008087   -0.000001244    0.000011924
      7        7           0.000002911   -0.000010534    0.000002346
      8        1           0.000005732   -0.000016384    0.000001024
      9        1           0.000005884    0.000000801    0.000004309
     10        1          -0.000002048    0.000005211    0.000003771
     11        8          -0.000004708   -0.000015513    0.000013258
     12        1           0.000002351   -0.000015882    0.000028517
     13        8          -0.000000645   -0.000008824    0.000001044
     14       29          -0.000003720    0.000007055   -0.000007222
     15       17          -0.000012500    0.000002323   -0.000020745
     16        6          -0.000007350   -0.000006331   -0.000010124
     17        6          -0.000001061    0.000011977   -0.000011818
     18        6          -0.000001410    0.000014775   -0.000009808
     19        1           0.000001949    0.000017547    0.000001357
     20        1           0.000000073    0.000023994   -0.000011918
     21        1          -0.000001808    0.000013548   -0.000011488
     22        7          -0.000001137    0.000021969   -0.000006431
     23        1          -0.000005726    0.000011046   -0.000018822
     24        1           0.000006437    0.000012234    0.000001111
     25        1          -0.000000534    0.000014104   -0.000012394
     26        8          -0.000004170   -0.000005364   -0.000007571
     27        1          -0.000004732   -0.000010867   -0.000003926
     28        8          -0.000003031   -0.000006363   -0.000000683
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000028517 RMS     0.000010647
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Leave Link  716 at Fri Jul  2 20:44:30 2021, MaxMem=  4294967296 cpu:         2.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.000028363 RMS     0.000008377
 Search for a local minimum.
 Step number  16 out of a maximum of  162
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .83768D-05 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Second derivative matrix not updated -- analytic derivatives used.
 DE= -1.82D-06 DEPred=-1.32D-07 R= 1.38D+01
 TightC=F SS=  1.41D+00  RLast= 9.13D-03 DXNew= 7.1352D-01 2.7387D-02
 Trust test= 1.38D+01 RLast= 9.13D-03 DXMaxT set to 4.24D-01
 ITU=  1  1  1  1  0  0  0  0 -1  0  0  0  1  0  0  0
     Eigenvalues ---    0.00180   0.00222   0.00273   0.00280   0.00306
     Eigenvalues ---    0.00464   0.01080   0.01272   0.01425   0.01753
     Eigenvalues ---    0.01948   0.02114   0.02876   0.03448   0.03729
     Eigenvalues ---    0.03962   0.04018   0.04208   0.04561   0.04708
     Eigenvalues ---    0.04750   0.04760   0.04839   0.04909   0.04974
     Eigenvalues ---    0.05347   0.05539   0.05802   0.05830   0.05950
     Eigenvalues ---    0.06170   0.07190   0.08618   0.09451   0.09666
     Eigenvalues ---    0.10969   0.11592   0.12973   0.13381   0.13792
     Eigenvalues ---    0.13981   0.14259   0.15665   0.15940   0.16331
     Eigenvalues ---    0.16757   0.18001   0.18149   0.20075   0.21317
     Eigenvalues ---    0.24708   0.24754   0.25959   0.29778   0.30561
     Eigenvalues ---    0.31685   0.34133   0.34206   0.36038   0.36118
     Eigenvalues ---    0.36127   0.36148   0.36252   0.36373   0.36808
     Eigenvalues ---    0.37015   0.37295   0.46973   0.47414   0.47821
     Eigenvalues ---    0.48055   0.49801   0.51211   0.55252   0.56094
     Eigenvalues ---    0.76170   0.83141   0.89755
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    16   15   14   13   12
 RFO step:  Lambda=-4.69238392D-08.
 NNeg= 0 NP= 5 Switch=  2.50D-03 Rises=F DC=  1.95D-04 SmlDif=  1.00D-05
 RMS Error=  0.4477980634D-04 NUsed= 5 EDIIS=F
 DidBck=F Rises=F RFO-DIIS coefs:    0.98716    0.10102   -0.02081   -0.06726   -0.00011
 Iteration  1 RMS(Cart)=  0.00156814 RMS(Int)=  0.00000115
 Iteration  2 RMS(Cart)=  0.00000111 RMS(Int)=  0.00000097
 Iteration  3 RMS(Cart)=  0.00000000 RMS(Int)=  0.00000097
 ITry= 1 IFail=0 DXMaxC= 6.82D-03 DCOld= 1.00D+10 DXMaxT= 4.24D-01 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.86175  -0.00001   0.00000  -0.00001  -0.00001   2.86174
    R2        2.46003  -0.00002  -0.00002   0.00000  -0.00002   2.46000
    R3        2.30503   0.00000   0.00001   0.00000   0.00001   2.30504
    R4        2.88006   0.00000   0.00000  -0.00001  -0.00001   2.88005
    R5        2.77902   0.00000   0.00000   0.00000   0.00000   2.77902
    R6        2.05637   0.00001   0.00001   0.00000   0.00002   2.05639
    R7        2.04895   0.00000   0.00000   0.00000  -0.00001   2.04894
    R8        2.05111   0.00000   0.00001   0.00000   0.00001   2.05112
    R9        2.05188   0.00000   0.00000   0.00000   0.00000   2.05188
   R10        1.90758   0.00000   0.00001   0.00000   0.00001   1.90759
   R11        1.91292   0.00000  -0.00001   0.00001   0.00000   1.91292
   R12        3.91746   0.00002   0.00034   0.00002   0.00036   3.91782
   R13        1.81354  -0.00001   0.00000  -0.00001   0.00000   1.81354
   R14        3.80457  -0.00001  -0.00024   0.00004  -0.00021   3.80437
   R15        4.29572   0.00000   0.00012  -0.00005   0.00007   4.29578
   R16        3.85344   0.00000  -0.00012   0.00001  -0.00011   3.85333
   R17        2.86032   0.00000   0.00002   0.00002   0.00003   2.86035
   R18        2.47630   0.00000  -0.00001   0.00000   0.00000   2.47630
   R19        2.29153   0.00000   0.00000  -0.00001   0.00000   2.29153
   R20        2.87609   0.00000  -0.00004   0.00001  -0.00003   2.87606
   R21        2.78360   0.00000   0.00000   0.00001   0.00001   2.78361
   R22        2.05585   0.00000   0.00001   0.00001   0.00002   2.05587
   R23        2.05335   0.00000  -0.00001   0.00001   0.00000   2.05335
   R24        2.04979   0.00000   0.00001   0.00000   0.00000   2.04979
   R25        2.04695   0.00000   0.00000   0.00000   0.00000   2.04694
   R26        1.91075   0.00000   0.00001   0.00000   0.00001   1.91076
   R27        1.90856   0.00000  -0.00001   0.00000   0.00000   1.90856
   R28        1.81947   0.00000   0.00000   0.00000   0.00000   1.81947
    A1        2.09686  -0.00001   0.00002  -0.00001   0.00001   2.09687
    A2        2.11713   0.00001  -0.00002   0.00001   0.00000   2.11712
    A3        2.06871   0.00000   0.00000   0.00000   0.00000   2.06870
    A4        1.98818   0.00000  -0.00002  -0.00002  -0.00004   1.98814
    A5        1.87112  -0.00001  -0.00004   0.00000  -0.00004   1.87108
    A6        1.83554   0.00001  -0.00003   0.00000  -0.00003   1.83551
    A7        1.97338   0.00000   0.00005  -0.00002   0.00003   1.97341
    A8        1.90971   0.00000   0.00002   0.00003   0.00005   1.90976
    A9        1.87792   0.00001   0.00002   0.00002   0.00004   1.87796
   A10        1.90008   0.00001   0.00004   0.00000   0.00003   1.90011
   A11        1.95544  -0.00001  -0.00003   0.00003   0.00000   1.95544
   A12        1.94178  -0.00001   0.00002  -0.00003  -0.00001   1.94177
   A13        1.86645   0.00000  -0.00003   0.00000  -0.00004   1.86641
   A14        1.90003   0.00000  -0.00002   0.00001  -0.00001   1.90002
   A15        1.89787   0.00000   0.00003   0.00000   0.00003   1.89790
   A16        1.90664   0.00001   0.00001   0.00000   0.00001   1.90665
   A17        1.91759  -0.00001  -0.00002  -0.00003  -0.00005   1.91753
   A18        1.94933   0.00000  -0.00011   0.00000  -0.00011   1.94922
   A19        1.84786   0.00000   0.00006  -0.00004   0.00002   1.84788
   A20        1.97977   0.00000  -0.00007   0.00013   0.00005   1.97983
   A21        1.85885   0.00000   0.00014  -0.00006   0.00008   1.85893
   A22        1.99038  -0.00002  -0.00007   0.00000  -0.00007   1.99031
   A23        2.03421   0.00000   0.00012  -0.00001   0.00010   2.03431
   A24        1.39079  -0.00001  -0.00001  -0.00001  -0.00002   1.39077
   A25        1.68664   0.00002  -0.00003   0.00011   0.00008   1.68672
   A26        1.63053  -0.00001  -0.00030   0.00003  -0.00026   1.63027
   A27        1.61447  -0.00001  -0.00005  -0.00013  -0.00018   1.61429
   A28        1.98344   0.00000   0.00005  -0.00002   0.00003   1.98347
   A29        2.15129   0.00000  -0.00006   0.00002  -0.00004   2.15125
   A30        2.14771   0.00000   0.00001   0.00000   0.00001   2.14772
   A31        1.98279   0.00000   0.00014  -0.00002   0.00012   1.98291
   A32        1.89160   0.00000  -0.00008   0.00007  -0.00001   1.89159
   A33        1.82795   0.00000  -0.00001  -0.00004  -0.00006   1.82789
   A34        1.97348  -0.00001  -0.00007  -0.00002  -0.00009   1.97339
   A35        1.91137   0.00000   0.00000   0.00002   0.00002   1.91139
   A36        1.86769   0.00001   0.00002  -0.00001   0.00001   1.86770
   A37        1.93939   0.00000  -0.00003   0.00000  -0.00003   1.93936
   A38        1.90899   0.00000  -0.00005   0.00002  -0.00003   1.90897
   A39        1.92948   0.00000   0.00004   0.00000   0.00005   1.92952
   A40        1.89676   0.00000  -0.00001  -0.00002  -0.00002   1.89673
   A41        1.89495   0.00000   0.00004  -0.00001   0.00003   1.89498
   A42        1.89340   0.00000   0.00000   0.00001   0.00000   1.89340
   A43        1.96005   0.00002   0.00008   0.00001   0.00009   1.96014
   A44        1.94620   0.00001  -0.00007   0.00008   0.00001   1.94622
   A45        1.89224  -0.00002   0.00000  -0.00006  -0.00007   1.89217
   A46        1.91110  -0.00002  -0.00002  -0.00002  -0.00005   1.91105
   A47        1.90178   0.00001   0.00002  -0.00002   0.00000   1.90179
   A48        1.84854   0.00000   0.00000   0.00000   0.00000   1.84854
   A49        1.92228   0.00000   0.00000   0.00000   0.00001   1.92228
   A50        3.30111   0.00001  -0.00008  -0.00002  -0.00010   3.30101
   A51        3.24500  -0.00002  -0.00034  -0.00010  -0.00044   3.24456
   A52        3.49131  -0.00001  -0.00071  -0.00004  -0.00075   3.49056
   A53        3.23468  -0.00002  -0.00075   0.00005  -0.00070   3.23397
    D1       -0.78965   0.00001   0.00079  -0.00004   0.00075  -0.78889
    D2       -2.98656   0.00002   0.00078   0.00000   0.00078  -2.98578
    D3        1.30132   0.00001   0.00078  -0.00001   0.00077   1.30209
    D4        2.38605   0.00000   0.00080  -0.00003   0.00076   2.38681
    D5        0.18913   0.00001   0.00078   0.00001   0.00079   0.18992
    D6       -1.80617   0.00000   0.00078  -0.00001   0.00078  -1.80539
    D7        0.03134   0.00001   0.00015   0.00008   0.00023   0.03157
    D8        3.13977   0.00001   0.00015   0.00007   0.00022   3.13999
    D9        0.06014  -0.00001  -0.00076   0.00002  -0.00074   0.05940
   D10       -3.04789  -0.00002  -0.00076   0.00002  -0.00073  -3.04862
   D11       -3.10669   0.00001   0.00034   0.00001   0.00035  -3.10633
   D12        1.11583   0.00001   0.00038   0.00000   0.00038   1.11621
   D13       -1.01282   0.00001   0.00035   0.00000   0.00035  -1.01247
   D14       -0.96478  -0.00001   0.00032  -0.00003   0.00029  -0.96449
   D15       -3.02544  -0.00001   0.00035  -0.00004   0.00031  -3.02513
   D16        1.12909  -0.00001   0.00033  -0.00004   0.00028   1.12937
   D17        1.12791   0.00000   0.00038   0.00000   0.00038   1.12829
   D18       -0.93275   0.00000   0.00042  -0.00001   0.00041  -0.93235
   D19       -3.06140   0.00000   0.00039  -0.00001   0.00038  -3.06102
   D20       -2.53352  -0.00001  -0.00020  -0.00019  -0.00039  -2.53391
   D21        1.72971  -0.00001  -0.00026  -0.00013  -0.00039   1.72932
   D22       -0.32903   0.00000  -0.00036  -0.00003  -0.00039  -0.32942
   D23        1.54394   0.00000  -0.00018  -0.00015  -0.00032   1.54362
   D24       -0.47602   0.00000  -0.00024  -0.00008  -0.00032  -0.47634
   D25       -2.53476   0.00001  -0.00034   0.00002  -0.00032  -2.53508
   D26       -0.56688   0.00000  -0.00024  -0.00019  -0.00042  -0.56730
   D27       -2.58683   0.00000  -0.00030  -0.00012  -0.00043  -2.58726
   D28        1.63761   0.00000  -0.00040  -0.00003  -0.00043   1.63719
   D29        0.29477   0.00000   0.00004   0.00003   0.00008   0.29485
   D30       -2.72202  -0.00003  -0.00084   0.00004  -0.00079  -2.72281
   D31        2.45867   0.00001  -0.00008   0.00012   0.00004   2.45871
   D32       -0.55812  -0.00002  -0.00096   0.00014  -0.00083  -0.55895
   D33       -1.79885   0.00001   0.00004   0.00011   0.00015  -1.79870
   D34        1.46754  -0.00002  -0.00084   0.00012  -0.00072   1.46683
   D35       -0.20082   0.00001   0.00038  -0.00003   0.00036  -0.20046
   D36       -2.97501  -0.00001  -0.00044  -0.00006  -0.00051  -2.97552
   D37        1.93363  -0.00001  -0.00063  -0.00029  -0.00092   1.93271
   D38       -0.17254  -0.00001  -0.00084  -0.00033  -0.00118  -0.17372
   D39       -2.22245   0.00000  -0.00060  -0.00039  -0.00099  -2.22344
   D40        2.16539  -0.00002  -0.00116  -0.00028  -0.00144   2.16395
   D41        0.01293  -0.00001  -0.00113  -0.00032  -0.00145   0.01148
   D42       -2.01553  -0.00001  -0.00108  -0.00034  -0.00142  -2.01695
   D43       -1.32592  -0.00001  -0.00044  -0.00024  -0.00069  -1.32661
   D44        2.80480   0.00000  -0.00042  -0.00028  -0.00070   2.80410
   D45        0.77634   0.00000  -0.00037  -0.00030  -0.00067   0.77567
   D46       -0.70808   0.00000   0.00063   0.00013   0.00076  -0.70732
   D47       -2.91723   0.00001   0.00068   0.00011   0.00080  -2.91644
   D48        1.37693   0.00000   0.00070   0.00011   0.00081   1.37774
   D49        2.47394  -0.00001   0.00068   0.00016   0.00084   2.47478
   D50        0.26479   0.00001   0.00073   0.00014   0.00088   0.26566
   D51       -1.72424   0.00000   0.00075   0.00014   0.00089  -1.72335
   D52       -3.08020  -0.00001   0.00008  -0.00001   0.00008  -3.08012
   D53        0.02106   0.00000   0.00003  -0.00004   0.00000   0.02106
   D54       -1.07173   0.00000  -0.00067   0.00009  -0.00058  -1.07231
   D55        3.11737   0.00000  -0.00062   0.00010  -0.00051   3.11685
   D56        1.03361   0.00000  -0.00061   0.00008  -0.00053   1.03307
   D57        1.09369  -0.00001  -0.00073   0.00016  -0.00057   1.09312
   D58       -1.00040   0.00000  -0.00067   0.00017  -0.00050  -1.00091
   D59       -3.08416   0.00000  -0.00067   0.00015  -0.00052  -3.08468
   D60       -3.10854   0.00000  -0.00074   0.00015  -0.00060  -3.10914
   D61        1.08055   0.00000  -0.00069   0.00016  -0.00053   1.08002
   D62       -1.00321   0.00000  -0.00068   0.00014  -0.00055  -1.00376
   D63       -0.57480  -0.00002  -0.00034   0.00015  -0.00020  -0.57500
   D64        1.59721  -0.00001  -0.00040   0.00025  -0.00015   1.59706
   D65       -2.67154  -0.00001  -0.00040   0.00023  -0.00017  -2.67171
   D66       -2.78934  -0.00001  -0.00041   0.00014  -0.00028  -2.78962
   D67       -0.61733   0.00000  -0.00047   0.00023  -0.00023  -0.61757
   D68        1.39711  -0.00001  -0.00047   0.00022  -0.00026   1.39685
   D69        1.38787  -0.00001  -0.00038   0.00013  -0.00026   1.38761
   D70       -2.72331   0.00000  -0.00044   0.00023  -0.00021  -2.72352
   D71       -0.70887   0.00000  -0.00044   0.00021  -0.00024  -0.70911
         Item               Value     Threshold  Converged?
 Maximum Force            0.000028     0.000450     YES
 RMS     Force            0.000008     0.000300     YES
 Maximum Displacement     0.006821     0.001800     NO 
 RMS     Displacement     0.001568     0.001200     NO 
 Predicted change in Energy=-1.493214D-07
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Fri Jul  2 20:44:30 2021, MaxMem=  4294967296 cpu:         0.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.340276   -0.789814   -0.770080
      2          6           0       -1.899417   -2.036495   -0.032013
      3          6           0       -3.025950   -2.746222    0.709580
      4          1           0       -2.615689   -3.601299    1.235069
      5          1           0       -3.784131   -3.125557    0.031811
      6          1           0       -3.500331   -2.086231    1.429551
      7          7           0       -0.784739   -1.650750    0.846248
      8          1           0       -1.500125   -2.695866   -0.800104
      9          1           0       -0.124863   -2.412731    0.900484
     10          1           0       -1.123124   -1.509786    1.789817
     11          8           0       -3.426063   -0.804794   -1.488041
     12          1           0       -3.896171   -1.641216   -1.468384
     13          8           0       -1.677316    0.233560   -0.737783
     14         29           0        0.072317    0.141651    0.253807
     15         17           0        0.403606    2.388298    0.151829
     16          6           0        2.487220   -0.567830   -1.216151
     17          6           0        2.995167   -0.076571    0.122405
     18          6           0        4.270969   -0.767948    0.581361
     19          1           0        4.113803   -1.835620    0.708045
     20          1           0        4.586222   -0.348250    1.530598
     21          1           0        5.064839   -0.619306   -0.140435
     22          7           0        1.899097   -0.178975    1.101145
     23          1           0        3.189922    0.983205   -0.027637
     24          1           0        1.941297   -1.077873    1.562212
     25          1           0        2.040292    0.510630    1.825393
     26          8           0        3.437061   -0.775300   -2.094733
     27          1           0        3.055790   -1.032412   -2.940635
     28          8           0        1.310013   -0.713697   -1.467879
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.514369   0.000000
     3  C    2.546974   1.524057   0.000000
     4  H    3.464235   2.137090   1.084255   0.000000
     5  H    2.860672   2.177677   1.085405   1.743392   0.000000
     6  H    2.804425   2.168310   1.085810   1.765175   1.764772
     7  N    2.402795   1.470594   2.498352   2.703368   3.440162
     8  H    2.083217   1.088195   2.147050   2.491230   2.468482
     9  H    3.214452   2.039643   2.926425   2.780082   3.827918
    10  H    2.924532   2.049174   2.513252   2.628673   3.575228
    11  O    1.301778   2.442899   2.959523   3.986537   2.797161
    12  H    1.906128   2.491271   2.592653   3.576341   2.113387
    13  O    1.219776   2.387591   3.576699   4.413483   4.039135
    14  Cu   2.781471   2.951906   4.259907   4.711468   5.059262
    15  Cl   4.298744   4.991644   6.199697   6.794470   6.924893
    16  C    4.853140   4.775116   6.232886   6.422623   6.886887
    17  C    5.456391   5.274666   6.612539   6.718887   7.433936
    18  C    6.747995   6.329225   7.561418   7.475378   8.411002
    19  H    6.703261   6.061918   7.197588   6.977209   8.031102
    20  H    7.311940   6.881528   8.023061   7.908046   8.945535
    21  H    7.433792   7.107815   8.408755   8.353132   9.198654
    22  N    4.674066   4.377571   5.567779   5.666880   6.490370
    23  H    5.854734   5.917768   7.286233   7.504481   8.094621
    24  H    4.884100   4.267504   5.308853   5.219274   6.270221
    25  H    5.255189   5.045702   6.125270   6.239760   7.096668
    26  O    5.927271   5.858619   7.315683   7.463889   7.886160
    27  H    5.821313   5.832866   7.297176   7.496756   7.746044
    28  O    3.717166   3.756587   5.260519   5.572729   5.832361
                    6          7          8          9         10
     6  H    0.000000
     7  N    2.811463   0.000000
     8  H    3.056770   2.077142   0.000000
     9  H    3.432243   1.009451   2.205337   0.000000
    10  H    2.472487   1.012274   2.873431   1.613303   0.000000
    11  O    3.187467   3.625071   2.785436   4.380461   4.067542
    12  H    2.958505   3.877966   2.701837   4.519904   4.280529
    13  O    3.660895   2.618486   2.935442   3.478057   3.120119
    14  Cu   4.371458   2.073219   3.410984   2.642336   2.552577
    15  Cl   6.074102   4.267118   5.511723   4.887704   4.495439
    16  C    6.719824   4.016456   4.538782   3.834942   4.791420
    17  C    6.923789   4.158086   5.283879   3.974625   4.668478
    18  C    7.927824   5.139035   6.239458   4.704305   5.577359
    19  H    7.652347   4.903977   5.876285   4.282101   5.357407
    20  H    8.271827   5.568847   6.927271   5.182031   5.832066
    21  H    8.830564   6.021211   6.917081   5.588640   6.542913
    22  N    5.735790   3.071493   4.637262   3.020984   3.373299
    23  H    7.503621   4.847611   6.010725   4.835452   5.302878
    24  H    5.535856   2.876120   4.476810   2.547302   3.103068
    25  H    6.131792   3.689321   5.450633   3.753584   3.753738
    26  O    7.890914   5.219136   5.453480   4.933540   6.035270
    27  H    7.949325   5.428856   5.301444   5.174556   6.329959
    28  O    5.780861   3.259024   3.503111   3.248805   4.143247
                   11         12         13         14         15
    11  O    0.000000
    12  H    0.959682   0.000000
    13  O    2.167760   2.995310   0.000000
    14  Cu   4.021003   4.679045   2.013185   0.000000
    15  Cl   5.248941   6.111477   3.124827   2.273230   0.000000
    16  C    5.924271   6.477920   4.267835   2.914772   3.866718
    17  C    6.660034   7.243567   4.761113   2.933929   3.576680
    18  C    7.970451   8.465590   6.174565   4.308519   5.010278
    19  H    7.920542   8.302670   6.317356   4.522117   5.649463
    20  H    8.574225   9.089370   6.686999   4.716517   5.184976
    21  H    8.599179   9.116329   6.822086   5.065546   5.555016
    22  N    5.954231   6.505825   4.042594   2.039094   3.119069
    23  H    7.007210   7.692598   4.975569   3.241433   3.125709
    24  H    6.179578   6.601356   4.483770   2.586938   4.045741
    25  H    6.526119   7.121868   4.524074   2.545379   3.000867
    26  O    6.889951   7.410696   5.386647   4.204514   4.925164
    27  H    6.646522   7.132175   5.371920   4.525924   5.319649
    28  O    4.736995   5.288160   3.217836   2.286420   3.614886
                   16         17         18         19         20
    16  C    0.000000
    17  C    1.513631   0.000000
    18  C    2.540247   1.521944   0.000000
    19  H    2.820566   2.165312   1.086588   0.000000
    20  H    3.463907   2.142025   1.084704   1.764098   0.000000
    21  H    2.793553   2.155734   1.083196   1.761762   1.759231
    22  N    2.422180   1.473020   2.498568   2.793551   2.726486
    23  H    2.076552   1.087919   2.146177   3.056233   2.480025
    24  H    2.877060   2.046043   2.546663   2.454296   2.743898
    25  H    3.257885   2.038814   2.856273   3.324576   2.703024
    26  O    1.310400   2.366261   2.803022   3.072104   3.827005
    27  H    1.874287   3.209286   3.735111   3.882963   4.775167
    28  O    1.212625   2.403056   3.601332   3.722177   4.456227
                   21         22         23         24         25
    21  H    0.000000
    22  N    3.428897   0.000000
    23  H    2.469024   2.071484   0.000000
    24  H    3.586893   1.011129   2.886993   0.000000
    25  H    3.780095   1.009964   2.231300   1.613197   0.000000
    26  O    2.548191   3.596467   2.725124   3.962589   4.355683
    27  H    3.471031   4.289787   3.544892   4.638943   5.111481
    28  O    3.983684   2.689393   2.913389   3.116504   3.588583
                   26         27         28
    26  O    0.000000
    27  H    0.962821   0.000000
    28  O    2.218350   2.306149   0.000000
 Stoichiometry    C6H14ClCuN2O4(1+,2)
 Framework group  C1[X(C6H14ClCuN2O4)]
 Deg. of freedom    78
 Full point group                 C1      NOp   1
 RotChk:  IX=0 Diff= 7.39D-04
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        2.629331    0.080410    0.646848
      2          6           0        2.478099   -1.180282   -0.178439
      3          6           0        3.737662   -1.574534   -0.940552
      4          1           0        3.528815   -2.461576   -1.528045
      5          1           0        4.556625   -1.822989   -0.272963
      6          1           0        4.059514   -0.779914   -1.606865
      7          7           0        1.311186   -0.990297   -1.053006
      8          1           0        2.229066   -1.961064    0.537474
      9          1           0        0.835513   -1.872995   -1.169502
     10          1           0        1.615950   -0.715719   -1.978438
     11          8           0        3.687438    0.255725    1.384616
     12          1           0        4.330199   -0.454079    1.321158
     13          8           0        1.757621    0.933400    0.666458
     14         29           0        0.077131    0.526866   -0.364850
     15         17           0       -0.741056    2.634271   -0.126126
     16          6           0       -2.131275   -0.791485    1.006568
     17          6           0       -2.726782   -0.334981   -0.307987
     18          6           0       -3.816362   -1.256846   -0.836467
     19          1           0       -3.427329   -2.253168   -1.027965
     20          1           0       -4.210505   -0.853840   -1.763192
     21          1           0       -4.627828   -1.334506   -0.123162
     22          7           0       -1.629152   -0.128869   -1.268463
     23          1           0       -3.150886    0.643851   -0.094465
     24          1           0       -1.469714   -0.982209   -1.786895
     25          1           0       -1.914265    0.559942   -1.949843
     26          8           0       -3.017466   -1.260464    1.850294
     27          1           0       -2.594079   -1.483821    2.685686
     28          8           0       -0.952371   -0.692308    1.272665
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.7673786      0.3291468      0.2926071
 Leave Link  202 at Fri Jul  2 20:44:30 2021, MaxMem=  4294967296 cpu:         0.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l301.exe)
 Standard basis: 6-31++G(d,p) (6D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   387 symmetry adapted cartesian basis functions of A   symmetry.
 There are   384 symmetry adapted basis functions of A   symmetry.
   384 basis functions,   669 primitive gaussians,   387 cartesian basis functions
    71 alpha electrons       70 beta electrons
       nuclear repulsion energy      1566.1472290589 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   28 NActive=   28 NUniq=   28 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   28.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      28
 GePol: Total number of spheres                      =      28
 GePol: Number of exposed spheres                    =      28 (100.00%)
 GePol: Number of points                             =    2169
 GePol: Average weight of points                     =       0.14
 GePol: Minimum weight of points                     =   0.11D-10
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     134
 GePol: Fraction of low-weight points (<1% of avg)   =       6.18%
 GePol: Cavity surface area                          =    294.678 Ang**2
 GePol: Cavity volume                                =    305.273 Ang**3
 Leave Link  301 at Fri Jul  2 20:44:30 2021, MaxMem=  4294967296 cpu:         0.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   384 RedAO= T EigKep=  1.88D-06  NBF=   384
 NBsUse=   383 1.00D-06 EigRej=  7.15D-07 NBFU=   383
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   382   382   382   383   383 MxSgAt=    28 MxSgA2=    28.
 Leave Link  302 at Fri Jul  2 20:44:32 2021, MaxMem=  4294967296 cpu:        17.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Fri Jul  2 20:44:32 2021, MaxMem=  4294967296 cpu:         1.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l401.exe)
 Initial guess from the checkpoint file:  "/gpfs/scratch/acf6/Gau-24394.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000   -0.000244   -0.000075    0.000069 Ang=  -0.03 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7530 S= 0.5015
 Leave Link  401 at Fri Jul  2 20:44:33 2021, MaxMem=  4294967296 cpu:         9.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=      476945 IEndB=      476945 NGot=  4294967296 MDV=  4294657148
 LenX=  4294657148 LenY=  4294506938
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 880000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    14113683.
 Iteration    1 A*A^-1 deviation from unit magnitude is 5.11D-15 for   2145.
 Iteration    1 A*A^-1 deviation from orthogonality  is 4.61D-15 for   1870   1143.
 Iteration    1 A^-1*A deviation from unit magnitude is 5.55D-15 for   2142.
 Iteration    1 A^-1*A deviation from orthogonality  is 7.64D-13 for   1130   1128.
 E= -2747.59158650710    
 DIIS: error= 1.42D-04 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2747.59158650710     IErMin= 1 ErrMin= 1.42D-04
 ErrMax= 1.42D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.24D-05 BMatP= 4.24D-05
 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.42D-03
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=     0.465 Goal=   None    Shift=    0.000
 Gap=     0.466 Goal=   None    Shift=    0.000
 RMSDP=1.18D-04 MaxDP=1.80D-02              OVMax= 4.90D-04

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  1.13D-04    CP:  1.00D+00
 E= -2747.59159176735     Delta-E=       -0.000005260249 Rises=F Damp=F
 DIIS: error= 9.43D-06 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -2747.59159176735     IErMin= 2 ErrMin= 9.43D-06
 ErrMax= 9.43D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.78D-07 BMatP= 4.24D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.370D-01 0.104D+01
 Coeff:     -0.370D-01 0.104D+01
 Gap=     0.332 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=1.27D-05 MaxDP=2.01D-03 DE=-5.26D-06 OVMax= 1.70D-04

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  4.56D-06    CP:  1.00D+00  1.08D+00
 E= -2747.59159199600     Delta-E=       -0.000000228648 Rises=F Damp=F
 DIIS: error= 2.80D-06 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2747.59159199600     IErMin= 3 ErrMin= 2.80D-06
 ErrMax= 2.80D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.83D-08 BMatP= 3.78D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.595D-02-0.168D-01 0.102D+01
 Coeff:     -0.595D-02-0.168D-01 0.102D+01
 Gap=     0.332 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=3.42D-06 MaxDP=5.32D-04 DE=-2.29D-07 OVMax= 6.11D-05

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  2.16D-06    CP:  1.00D+00  1.10D+00  1.11D+00
 E= -2747.59159201034     Delta-E=       -0.000000014348 Rises=F Damp=F
 DIIS: error= 3.64D-06 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2747.59159201034     IErMin= 3 ErrMin= 2.80D-06
 ErrMax= 3.64D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.88D-08 BMatP= 3.83D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.888D-03-0.131D+00 0.581D+00 0.550D+00
 Coeff:      0.888D-03-0.131D+00 0.581D+00 0.550D+00
 Gap=     0.332 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=9.05D-07 MaxDP=8.67D-05 DE=-1.43D-08 OVMax= 2.34D-05

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  6.14D-07    CP:  1.00D+00  1.10D+00  1.19D+00  8.34D-01
 E= -2747.59159201931     Delta-E=       -0.000000008969 Rises=F Damp=F
 DIIS: error= 1.26D-06 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2747.59159201931     IErMin= 5 ErrMin= 1.26D-06
 ErrMax= 1.26D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.72D-09 BMatP= 3.83D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.506D-03-0.227D-01 0.391D-01 0.938D-01 0.889D+00
 Coeff:      0.506D-03-0.227D-01 0.391D-01 0.938D-01 0.889D+00
 Gap=     0.332 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=4.95D-07 MaxDP=4.91D-05 DE=-8.97D-09 OVMax= 2.68D-05

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  3.22D-07    CP:  1.00D+00  1.10D+00  1.22D+00  8.39D-01  1.12D+00
 E= -2747.59159202127     Delta-E=       -0.000000001960 Rises=F Damp=F
 DIIS: error= 1.12D-06 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2747.59159202127     IErMin= 6 ErrMin= 1.12D-06
 ErrMax= 1.12D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.14D-09 BMatP= 1.72D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.901D-04 0.373D-01-0.193D+00-0.156D+00 0.402D+00 0.909D+00
 Coeff:     -0.901D-04 0.373D-01-0.193D+00-0.156D+00 0.402D+00 0.909D+00
 Gap=     0.332 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=4.08D-07 MaxDP=4.07D-05 DE=-1.96D-09 OVMax= 3.29D-05

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  1.61D-07    CP:  1.00D+00  1.10D+00  1.23D+00  9.04D-01  1.47D+00
                    CP:  1.64D+00
 E= -2747.59159202320     Delta-E=       -0.000000001928 Rises=F Damp=F
 DIIS: error= 9.70D-07 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2747.59159202320     IErMin= 7 ErrMin= 9.70D-07
 ErrMax= 9.70D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.25D-10 BMatP= 1.14D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.204D-03 0.107D-01-0.209D-01-0.395D-01-0.333D+00 0.196D-01
 Coeff-Com:  0.136D+01
 Coeff:     -0.204D-03 0.107D-01-0.209D-01-0.395D-01-0.333D+00 0.196D-01
 Coeff:      0.136D+01
 Gap=     0.332 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=5.32D-07 MaxDP=5.37D-05 DE=-1.93D-09 OVMax= 4.24D-05

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  2.20D-07    CP:  1.00D+00  1.10D+00  1.22D+00  9.46D-01  1.79D+00
                    CP:  2.52D+00  2.23D+00
 E= -2747.59159202487     Delta-E=       -0.000000001671 Rises=F Damp=F
 DIIS: error= 7.59D-07 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2747.59159202487     IErMin= 8 ErrMin= 7.59D-07
 ErrMax= 7.59D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.07D-10 BMatP= 6.25D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.441D-04-0.379D-01 0.203D+00 0.158D+00-0.542D+00-0.971D+00
 Coeff-Com:  0.401D+00 0.179D+01
 Coeff:      0.441D-04-0.379D-01 0.203D+00 0.158D+00-0.542D+00-0.971D+00
 Coeff:      0.401D+00 0.179D+01
 Gap=     0.332 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=1.04D-06 MaxDP=1.27D-04 DE=-1.67D-09 OVMax= 7.65D-05

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  5.40D-07    CP:  1.00D+00  1.10D+00  1.23D+00  9.38D-01  2.23D+00
                    CP:  3.00D+00  3.00D+00  2.62D+00
 E= -2747.59159202699     Delta-E=       -0.000000002121 Rises=F Damp=F
 DIIS: error= 4.21D-07 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2747.59159202699     IErMin= 9 ErrMin= 4.21D-07
 ErrMax= 4.21D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.58D-10 BMatP= 4.07D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.155D-03-0.264D-01 0.115D+00 0.105D+00-0.588D-01-0.511D+00
 Coeff-Com: -0.661D+00 0.915D+00 0.112D+01
 Coeff:      0.155D-03-0.264D-01 0.115D+00 0.105D+00-0.588D-01-0.511D+00
 Coeff:     -0.661D+00 0.915D+00 0.112D+01
 Gap=     0.332 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=6.47D-07 MaxDP=5.86D-05 DE=-2.12D-09 OVMax= 5.80D-05

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  3.07D-07    CP:  1.00D+00  1.11D+00  1.22D+00  9.97D-01  2.58D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  1.74D+00
 E= -2747.59159202765     Delta-E=       -0.000000000654 Rises=F Damp=F
 DIIS: error= 1.31D-07 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2747.59159202765     IErMin=10 ErrMin= 1.31D-07
 ErrMax= 1.31D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.53D-11 BMatP= 1.58D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.838D-04-0.681D-02 0.199D-01 0.245D-01 0.953D-01-0.685D-01
 Coeff-Com: -0.481D+00 0.979D-01 0.675D+00 0.644D+00
 Coeff:      0.838D-04-0.681D-02 0.199D-01 0.245D-01 0.953D-01-0.685D-01
 Coeff:     -0.481D+00 0.979D-01 0.675D+00 0.644D+00
 Gap=     0.332 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=3.32D-07 MaxDP=5.50D-05 DE=-6.54D-10 OVMax= 1.49D-05

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  1.16D-07    CP:  1.00D+00  1.11D+00  1.22D+00  9.76D-01  2.62D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.09D+00  1.05D+00
 E= -2747.59159202775     Delta-E=       -0.000000000104 Rises=F Damp=F
 DIIS: error= 6.69D-08 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2747.59159202775     IErMin=11 ErrMin= 6.69D-08
 ErrMax= 6.69D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.48D-12 BMatP= 5.53D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.214D-05 0.317D-02-0.171D-01-0.133D-01 0.463D-01 0.807D-01
 Coeff-Com: -0.303D-01-0.161D+00 0.856D-02 0.227D+00 0.856D+00
 Coeff:     -0.214D-05 0.317D-02-0.171D-01-0.133D-01 0.463D-01 0.807D-01
 Coeff:     -0.303D-01-0.161D+00 0.856D-02 0.227D+00 0.856D+00
 Gap=     0.332 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=7.22D-08 MaxDP=7.08D-06 DE=-1.04D-10 OVMax= 3.78D-06

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  2.12D-08    CP:  1.00D+00  1.11D+00  1.22D+00  9.87D-01  2.66D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.12D+00  1.16D+00
                    CP:  1.11D+00
 E= -2747.59159202780     Delta-E=       -0.000000000054 Rises=F Damp=F
 DIIS: error= 5.32D-08 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2747.59159202780     IErMin=12 ErrMin= 5.32D-08
 ErrMax= 5.32D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.82D-12 BMatP= 6.48D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.942D-05 0.189D-02-0.839D-02-0.751D-02 0.735D-02 0.370D-01
 Coeff-Com:  0.395D-01-0.717D-01-0.656D-01 0.145D-01 0.339D+00 0.714D+00
 Coeff:     -0.942D-05 0.189D-02-0.839D-02-0.751D-02 0.735D-02 0.370D-01
 Coeff:      0.395D-01-0.717D-01-0.656D-01 0.145D-01 0.339D+00 0.714D+00
 Gap=     0.332 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=1.44D-08 MaxDP=2.39D-06 DE=-5.37D-11 OVMax= 1.33D-06

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  9.28D-09    CP:  1.00D+00  1.11D+00  1.22D+00  9.86D-01  2.65D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.12D+00  1.16D+00
                    CP:  1.16D+00  1.29D+00
 E= -2747.59159202779     Delta-E=        0.000000000013 Rises=F Damp=F
 DIIS: error= 4.80D-08 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=12 EnMin= -2747.59159202780     IErMin=13 ErrMin= 4.80D-08
 ErrMax= 4.80D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.93D-12 BMatP= 2.82D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.188D-05-0.240D-02 0.128D-01 0.101D-01-0.342D-01-0.615D-01
 Coeff-Com:  0.206D-01 0.123D+00-0.313D-02-0.178D+00-0.635D+00-0.104D-01
 Coeff-Com:  0.176D+01
 Coeff:      0.188D-05-0.240D-02 0.128D-01 0.101D-01-0.342D-01-0.615D-01
 Coeff:      0.206D-01 0.123D+00-0.313D-02-0.178D+00-0.635D+00-0.104D-01
 Coeff:      0.176D+01
 Gap=     0.332 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=2.98D-08 MaxDP=5.43D-06 DE= 1.27D-11 OVMax= 3.07D-06

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  9.62D-09    CP:  1.00D+00  1.11D+00  1.22D+00  9.87D-01  2.65D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.12D+00  1.18D+00
                    CP:  1.18D+00  2.07D+00  2.59D+00
 E= -2747.59159202781     Delta-E=       -0.000000000017 Rises=F Damp=F
 DIIS: error= 3.69D-08 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -2747.59159202781     IErMin=14 ErrMin= 3.69D-08
 ErrMax= 3.69D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.24D-12 BMatP= 1.93D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.104D-04-0.329D-02 0.158D-01 0.134D-01-0.268D-01-0.717D-01
 Coeff-Com: -0.304D-01 0.144D+00 0.665D-01-0.120D+00-0.712D+00-0.749D+00
 Coeff-Com:  0.102D+01 0.145D+01
 Coeff:      0.104D-04-0.329D-02 0.158D-01 0.134D-01-0.268D-01-0.717D-01
 Coeff:     -0.304D-01 0.144D+00 0.665D-01-0.120D+00-0.712D+00-0.749D+00
 Coeff:      0.102D+01 0.145D+01
 Gap=     0.332 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=4.39D-08 MaxDP=6.96D-06 DE=-1.73D-11 OVMax= 4.45D-06

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  1.54D-08    CP:  1.00D+00  1.11D+00  1.22D+00  9.90D-01  2.66D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.11D+00  1.20D+00
                    CP:  1.25D+00  3.00D+00  3.00D+00  2.06D+00
 E= -2747.59159202775     Delta-E=        0.000000000055 Rises=F Damp=F
 DIIS: error= 1.87D-08 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=14 EnMin= -2747.59159202781     IErMin=15 ErrMin= 1.87D-08
 ErrMax= 1.87D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.67D-13 BMatP= 1.24D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.379D-05 0.146D-03-0.171D-02-0.731D-03 0.126D-01 0.108D-01
 Coeff-Com: -0.344D-01-0.173D-01 0.360D-01 0.732D-01 0.106D+00-0.356D+00
 Coeff-Com: -0.772D+00 0.721D+00 0.122D+01
 Coeff:      0.379D-05 0.146D-03-0.171D-02-0.731D-03 0.126D-01 0.108D-01
 Coeff:     -0.344D-01-0.173D-01 0.360D-01 0.732D-01 0.106D+00-0.356D+00
 Coeff:     -0.772D+00 0.721D+00 0.122D+01
 Gap=     0.332 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=4.86D-08 MaxDP=7.28D-06 DE= 5.46D-11 OVMax= 3.77D-06

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  1.34D-08    CP:  1.00D+00  1.11D+00  1.22D+00  9.93D-01  2.67D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.10D+00  1.22D+00
                    CP:  1.27D+00  3.00D+00  3.00D+00  2.95D+00  2.02D+00
 E= -2747.59159202769     Delta-E=        0.000000000060 Rises=F Damp=F
 DIIS: error= 5.06D-09 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=14 EnMin= -2747.59159202781     IErMin=16 ErrMin= 5.06D-09
 ErrMax= 5.06D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.08D-14 BMatP= 4.67D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.147D-05 0.834D-03-0.425D-02-0.338D-02 0.985D-02 0.205D-01
 Coeff-Com: -0.354D-02-0.379D-01-0.695D-02 0.540D-01 0.191D+00 0.921D-01
 Coeff-Com: -0.472D+00-0.134D+00 0.338D+00 0.955D+00
 Coeff:     -0.147D-05 0.834D-03-0.425D-02-0.338D-02 0.985D-02 0.205D-01
 Coeff:     -0.354D-02-0.379D-01-0.695D-02 0.540D-01 0.191D+00 0.921D-01
 Coeff:     -0.472D+00-0.134D+00 0.338D+00 0.955D+00
 Gap=     0.332 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=1.29D-08 MaxDP=2.40D-06 DE= 6.00D-11 OVMax= 9.52D-07

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  4.09D-09    CP:  1.00D+00  1.11D+00  1.22D+00  9.94D-01  2.67D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.10D+00  1.23D+00
                    CP:  1.24D+00  3.00D+00  3.00D+00  3.00D+00  2.25D+00
                    CP:  1.13D+00
 E= -2747.59159202762     Delta-E=        0.000000000068 Rises=F Damp=F
 DIIS: error= 1.54D-09 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=14 EnMin= -2747.59159202781     IErMin=17 ErrMin= 1.54D-09
 ErrMax= 1.54D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.40D-15 BMatP= 6.08D-14
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.793D-06 0.175D-03-0.785D-03-0.686D-03 0.648D-03 0.347D-02
 Coeff-Com:  0.314D-02-0.612D-02-0.660D-02 0.559D-02 0.280D-01 0.676D-01
 Coeff-Com: -0.234D-01-0.110D+00-0.666D-01 0.204D+00 0.901D+00
 Coeff:     -0.793D-06 0.175D-03-0.785D-03-0.686D-03 0.648D-03 0.347D-02
 Coeff:      0.314D-02-0.612D-02-0.660D-02 0.559D-02 0.280D-01 0.676D-01
 Coeff:     -0.234D-01-0.110D+00-0.666D-01 0.204D+00 0.901D+00
 Gap=     0.332 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=5.31D-09 MaxDP=1.05D-06 DE= 6.82D-11 OVMax= 1.24D-07

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  1.09D-09    CP:  1.00D+00  1.11D+00  1.22D+00  9.94D-01  2.67D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.10D+00  1.23D+00
                    CP:  1.23D+00  3.00D+00  3.00D+00  3.00D+00  2.28D+00
                    CP:  1.13D+00  1.36D+00
 E= -2747.59159202763     Delta-E=       -0.000000000003 Rises=F Damp=F
 DIIS: error= 1.27D-09 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=14 EnMin= -2747.59159202781     IErMin=18 ErrMin= 1.27D-09
 ErrMax= 1.27D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.18D-15 BMatP= 8.40D-15
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Large coefficients: NSaved= 18 BigCof=    0.00 CofMax=   10.00 Det=-4.68D-15
 Inversion failed.  Reducing to 17 matrices.
 Large coefficients: NSaved= 17 BigCof=    0.00 CofMax=   10.00 Det=-4.70D-15
 Inversion failed.  Reducing to 16 matrices.
 Large coefficients: NSaved= 16 BigCof=    0.00 CofMax=   10.00 Det=-4.85D-15
 Inversion failed.  Reducing to 15 matrices.
 Coeff-Com: -0.154D-04-0.409D-03-0.216D-03 0.110D-02 0.970D-03-0.142D-02
 Coeff-Com: -0.331D-02-0.104D-01 0.673D-02 0.403D-01-0.590D-02-0.520D-01
 Coeff-Com: -0.110D+00 0.146D+00 0.988D+00
 Coeff:     -0.154D-04-0.409D-03-0.216D-03 0.110D-02 0.970D-03-0.142D-02
 Coeff:     -0.331D-02-0.104D-01 0.673D-02 0.403D-01-0.590D-02-0.520D-01
 Coeff:     -0.110D+00 0.146D+00 0.988D+00
 Gap=     0.332 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=3.18D-09 MaxDP=5.73D-07 DE=-2.73D-12 OVMax= 3.43D-08

 Error on total polarization charges =  0.01460
 SCF Done:  E(UBHandHLYP) =  -2747.59159203     A.U. after   18 cycles
            NFock= 18  Conv=0.32D-08     -V/T= 2.0031
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7530 S= 0.5015
 <L.S>= 0.000000000000E+00
 KE= 2.739168888432D+03 PE=-9.639608461663D+03 EE= 2.586700752144D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7530,   after     0.7500
 Leave Link  502 at Fri Jul  2 20:47:14 2021, MaxMem=  4294967296 cpu:      2545.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   383
 NBasis=   384 NAE=    71 NBE=    70 NFC=     0 NFV=     0
 NROrb=    383 NOA=    71 NOB=    70 NVA=   312 NVB=   313

 **** Warning!!: The largest alpha MO coefficient is  0.13922703D+03


 **** Warning!!: The largest beta MO coefficient is  0.13616720D+03

 Leave Link  801 at Fri Jul  2 20:47:14 2021, MaxMem=  4294967296 cpu:         0.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1101.exe)
 Using compressed storage, NAtomX=    28.
 Will process     29 centers per pass.
 Leave Link 1101 at Fri Jul  2 20:47:14 2021, MaxMem=  4294967296 cpu:         7.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Fri Jul  2 20:47:15 2021, MaxMem=  4294967296 cpu:         1.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    28.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966968.
 G2DrvN: will do    29 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     255
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Fri Jul  2 20:51:42 2021, MaxMem=  4294967296 cpu:      4231.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294966246 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 880000000 NMat=  87 IRICut=     217 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=   87 NMatS0=     87 NMatT0=    0 NMatD0=   87 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are    87 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
     84 vectors produced by pass  0 Test12= 5.06D-14 1.15D-09 XBig12= 1.17D+02 2.61D+00.
 AX will form    84 AO Fock derivatives at one time.
     84 vectors produced by pass  1 Test12= 5.06D-14 1.15D-09 XBig12= 1.12D+01 5.03D-01.
     84 vectors produced by pass  2 Test12= 5.06D-14 1.15D-09 XBig12= 2.54D-01 1.49D-01.
     84 vectors produced by pass  3 Test12= 5.06D-14 1.15D-09 XBig12= 3.29D-03 5.32D-03.
     84 vectors produced by pass  4 Test12= 5.06D-14 1.15D-09 XBig12= 3.65D-05 5.28D-04.
     84 vectors produced by pass  5 Test12= 5.06D-14 1.15D-09 XBig12= 3.58D-07 4.09D-05.
     80 vectors produced by pass  6 Test12= 5.06D-14 1.15D-09 XBig12= 3.97D-09 4.52D-06.
     28 vectors produced by pass  7 Test12= 5.06D-14 1.15D-09 XBig12= 4.06D-11 4.68D-07.
      3 vectors produced by pass  8 Test12= 5.06D-14 1.15D-09 XBig12= 3.11D-13 2.56D-08.
      3 vectors produced by pass  9 Test12= 5.06D-14 1.15D-09 XBig12= 4.12D-15 2.79D-09.
      2 vectors produced by pass 10 Test12= 5.06D-14 1.15D-09 XBig12= 1.55D-15 2.62D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 7.11D-15
 Solved reduced A of dimension   620 with    87 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      155.89 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Fri Jul  2 21:09:27 2021, MaxMem=  4294967296 cpu:     16987.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     255
 Leave Link  701 at Fri Jul  2 21:09:36 2021, MaxMem=  4294967296 cpu:       137.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Fri Jul  2 21:09:36 2021, MaxMem=  4294967296 cpu:         0.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Fri Jul  2 21:13:11 2021, MaxMem=  4294967296 cpu:      3416.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l716.exe)
 Dipole        = 1.64114565D+00-5.93625220D+00-2.17218068D+00
 Polarizability= 1.74790468D+02-7.43925151D+00 1.53083009D+02
                 5.03186929D+00 2.09302612D+00 1.39804544D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6          -0.000000541   -0.000013062    0.000003464
      2        6           0.000003988   -0.000010530    0.000008000
      3        6           0.000007380   -0.000008994    0.000018344
      4        1           0.000010071   -0.000002161    0.000021375
      5        1           0.000007226   -0.000013797    0.000021055
      6        1           0.000006330   -0.000004062    0.000013913
      7        7           0.000003326    0.000000936    0.000005735
      8        1           0.000003261   -0.000012344    0.000013331
      9        1           0.000005968    0.000003725    0.000009388
     10        1           0.000003785    0.000005127    0.000006183
     11        8          -0.000004563   -0.000020509    0.000005989
     12        1          -0.000002737   -0.000020409    0.000013701
     13        8          -0.000005558   -0.000012311   -0.000004293
     14       29          -0.000002512    0.000000377   -0.000006777
     15       17          -0.000011290    0.000000793   -0.000020409
     16        6          -0.000003282   -0.000001585   -0.000007979
     17        6          -0.000001889    0.000011156   -0.000011666
     18        6          -0.000000700    0.000015687   -0.000009728
     19        1           0.000003251    0.000016174   -0.000001983
     20        1           0.000000282    0.000023430   -0.000011747
     21        1          -0.000001671    0.000014068   -0.000011360
     22        7          -0.000000898    0.000010606   -0.000008597
     23        1          -0.000006386    0.000008584   -0.000016958
     24        1           0.000002656    0.000013112   -0.000001430
     25        1          -0.000002242    0.000015865   -0.000012107
     26        8          -0.000004755   -0.000004031   -0.000007293
     27        1          -0.000005358   -0.000010205   -0.000004456
     28        8          -0.000003143   -0.000005640   -0.000003695
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000023430 RMS     0.000009930
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Leave Link  716 at Fri Jul  2 21:13:11 2021, MaxMem=  4294967296 cpu:         2.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.000008186 RMS     0.000001730
 Search for a local minimum.
 Step number  17 out of a maximum of  162
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .17296D-05 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Second derivative matrix not updated -- analytic derivatives used.
 DE= -1.08D-06 DEPred=-1.49D-07 R= 7.25D+00
 TightC=F SS=  1.41D+00  RLast= 5.40D-03 DXNew= 7.1352D-01 1.6205D-02
 Trust test= 7.25D+00 RLast= 5.40D-03 DXMaxT set to 4.24D-01
 ITU=  1  1  1  1  1  0  0  0  0 -1  0  0  0  1  0  0  0
     Eigenvalues ---    0.00183   0.00222   0.00273   0.00280   0.00306
     Eigenvalues ---    0.00463   0.01073   0.01268   0.01429   0.01750
     Eigenvalues ---    0.01947   0.02118   0.02874   0.03433   0.03729
     Eigenvalues ---    0.03957   0.04018   0.04207   0.04559   0.04707
     Eigenvalues ---    0.04749   0.04760   0.04840   0.04909   0.04977
     Eigenvalues ---    0.05347   0.05538   0.05801   0.05831   0.05950
     Eigenvalues ---    0.06165   0.07191   0.08621   0.09452   0.09659
     Eigenvalues ---    0.10961   0.11589   0.12982   0.13382   0.13808
     Eigenvalues ---    0.13975   0.14257   0.15663   0.15938   0.16335
     Eigenvalues ---    0.16749   0.18005   0.18145   0.20072   0.21318
     Eigenvalues ---    0.24705   0.24753   0.25958   0.29760   0.30558
     Eigenvalues ---    0.31699   0.34128   0.34219   0.36037   0.36117
     Eigenvalues ---    0.36126   0.36150   0.36251   0.36375   0.36806
     Eigenvalues ---    0.37016   0.37296   0.46973   0.47412   0.47819
     Eigenvalues ---    0.48051   0.49801   0.51206   0.55251   0.56096
     Eigenvalues ---    0.76145   0.83138   0.89754
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    17   16   15   14   13
 RFO step:  Lambda=-1.54500177D-09.
 NNeg= 0 NP= 5 Switch=  2.50D-03 Rises=F DC=  4.27D-05 SmlDif=  1.00D-05
 RMS Error=  0.8472222505D-05 NUsed= 5 EDIIS=F
 DidBck=F Rises=F RFO-DIIS coefs:    0.94624   -0.08053    0.14498   -0.00807   -0.00261
 Iteration  1 RMS(Cart)=  0.00024223 RMS(Int)=  0.00000006
 Iteration  2 RMS(Cart)=  0.00000003 RMS(Int)=  0.00000006
 ITry= 1 IFail=0 DXMaxC= 8.21D-04 DCOld= 1.00D+10 DXMaxT= 4.24D-01 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.86174   0.00000   0.00001   0.00000   0.00001   2.86176
    R2        2.46000   0.00000   0.00000   0.00000   0.00000   2.46001
    R3        2.30504   0.00000   0.00000   0.00000   0.00000   2.30504
    R4        2.88005   0.00000   0.00000   0.00000   0.00000   2.88005
    R5        2.77902   0.00000   0.00000   0.00000   0.00000   2.77902
    R6        2.05639   0.00000   0.00000   0.00000   0.00000   2.05639
    R7        2.04894   0.00000   0.00000   0.00000   0.00000   2.04894
    R8        2.05112   0.00000   0.00000   0.00000   0.00000   2.05112
    R9        2.05188   0.00000   0.00000   0.00000   0.00000   2.05188
   R10        1.90759   0.00000   0.00000   0.00000   0.00000   1.90759
   R11        1.91292   0.00000   0.00000   0.00000   0.00000   1.91292
   R12        3.91782   0.00000  -0.00004   0.00003  -0.00001   3.91780
   R13        1.81354   0.00000   0.00000   0.00000   0.00000   1.81354
   R14        3.80437   0.00000  -0.00001  -0.00002  -0.00003   3.80434
   R15        4.29578   0.00000   0.00002   0.00001   0.00002   4.29580
   R16        3.85333   0.00000   0.00000  -0.00001  -0.00001   3.85332
   R17        2.86035   0.00000   0.00000   0.00000   0.00000   2.86035
   R18        2.47630   0.00000   0.00000   0.00000   0.00000   2.47630
   R19        2.29153   0.00000   0.00000   0.00000   0.00000   2.29153
   R20        2.87606   0.00000   0.00000   0.00000   0.00000   2.87605
   R21        2.78361   0.00000   0.00000   0.00000   0.00000   2.78360
   R22        2.05587   0.00000   0.00000   0.00000   0.00000   2.05587
   R23        2.05335   0.00000   0.00000   0.00000   0.00000   2.05335
   R24        2.04979   0.00000   0.00000   0.00000   0.00000   2.04979
   R25        2.04694   0.00000   0.00000   0.00000   0.00000   2.04694
   R26        1.91076   0.00000   0.00000   0.00000   0.00000   1.91076
   R27        1.90856   0.00000   0.00000   0.00000   0.00000   1.90856
   R28        1.81947   0.00000   0.00000   0.00000   0.00000   1.81947
    A1        2.09687   0.00000   0.00003   0.00000   0.00002   2.09689
    A2        2.11712   0.00000  -0.00001   0.00001  -0.00001   2.11711
    A3        2.06870   0.00000  -0.00001   0.00000  -0.00001   2.06869
    A4        1.98814   0.00000   0.00005  -0.00001   0.00003   1.98817
    A5        1.87108   0.00000   0.00000   0.00000   0.00000   1.87108
    A6        1.83551   0.00000  -0.00002   0.00001  -0.00001   1.83550
    A7        1.97341   0.00000  -0.00002   0.00000  -0.00002   1.97339
    A8        1.90976   0.00000  -0.00001   0.00000  -0.00001   1.90975
    A9        1.87796   0.00000   0.00000   0.00001   0.00000   1.87796
   A10        1.90011   0.00000  -0.00001   0.00000  -0.00001   1.90010
   A11        1.95544   0.00000   0.00001  -0.00001   0.00000   1.95544
   A12        1.94177   0.00000   0.00000   0.00000   0.00000   1.94177
   A13        1.86641   0.00000   0.00000   0.00000   0.00000   1.86641
   A14        1.90002   0.00000   0.00000   0.00000   0.00000   1.90002
   A15        1.89790   0.00000   0.00000   0.00000   0.00000   1.89790
   A16        1.90665   0.00000   0.00000   0.00000   0.00000   1.90665
   A17        1.91753   0.00000   0.00000   0.00000   0.00000   1.91753
   A18        1.94922   0.00000   0.00003   0.00000   0.00003   1.94926
   A19        1.84788   0.00000   0.00000   0.00000   0.00000   1.84788
   A20        1.97983   0.00000  -0.00004   0.00000  -0.00004   1.97979
   A21        1.85893   0.00000   0.00001   0.00000   0.00000   1.85893
   A22        1.99031   0.00000   0.00003   0.00000   0.00003   1.99033
   A23        2.03431   0.00000   0.00003   0.00001   0.00004   2.03435
   A24        1.39077   0.00000   0.00001   0.00000   0.00001   1.39078
   A25        1.68672   0.00000  -0.00005   0.00002  -0.00003   1.68669
   A26        1.63027   0.00000   0.00000   0.00001   0.00001   1.63028
   A27        1.61429   0.00000   0.00001  -0.00001   0.00000   1.61429
   A28        1.98347   0.00000   0.00000   0.00001   0.00001   1.98347
   A29        2.15125   0.00000   0.00000  -0.00001  -0.00001   2.15124
   A30        2.14772   0.00000   0.00000   0.00000   0.00000   2.14772
   A31        1.98291   0.00000   0.00000   0.00000   0.00000   1.98292
   A32        1.89159   0.00000  -0.00001   0.00000  -0.00001   1.89158
   A33        1.82789   0.00000   0.00001   0.00000   0.00001   1.82790
   A34        1.97339   0.00000   0.00001   0.00000   0.00001   1.97339
   A35        1.91139   0.00000   0.00000   0.00000   0.00000   1.91139
   A36        1.86770   0.00000   0.00000   0.00000  -0.00001   1.86770
   A37        1.93936   0.00000   0.00001   0.00000   0.00000   1.93936
   A38        1.90897   0.00000   0.00000   0.00000   0.00000   1.90896
   A39        1.92952   0.00000   0.00000   0.00000   0.00000   1.92952
   A40        1.89673   0.00000   0.00000   0.00000   0.00001   1.89674
   A41        1.89498   0.00000   0.00000   0.00000   0.00000   1.89498
   A42        1.89340   0.00000   0.00000   0.00000   0.00000   1.89340
   A43        1.96014   0.00001   0.00000  -0.00001  -0.00001   1.96013
   A44        1.94622   0.00000  -0.00001   0.00001   0.00001   1.94622
   A45        1.89217   0.00000   0.00000  -0.00001  -0.00001   1.89216
   A46        1.91105   0.00000   0.00001   0.00000   0.00001   1.91106
   A47        1.90179   0.00000   0.00000   0.00000   0.00000   1.90179
   A48        1.84854   0.00000   0.00000   0.00000   0.00000   1.84854
   A49        1.92228   0.00000   0.00000   0.00000   0.00000   1.92229
   A50        3.30101   0.00000  -0.00004   0.00001  -0.00003   3.30098
   A51        3.24456   0.00000   0.00001   0.00000   0.00001   3.24457
   A52        3.49056   0.00000   0.00003   0.00008   0.00011   3.49068
   A53        3.23397   0.00000  -0.00010   0.00004  -0.00006   3.23391
    D1       -0.78889   0.00000   0.00007  -0.00001   0.00006  -0.78884
    D2       -2.98578   0.00000   0.00006  -0.00001   0.00005  -2.98573
    D3        1.30209   0.00000   0.00007  -0.00002   0.00006   1.30215
    D4        2.38681   0.00000   0.00010  -0.00003   0.00007   2.38688
    D5        0.18992   0.00000   0.00009  -0.00002   0.00007   0.18999
    D6       -1.80539   0.00000   0.00010  -0.00003   0.00007  -1.80532
    D7        0.03157   0.00000   0.00010   0.00000   0.00010   0.03167
    D8        3.13999   0.00000   0.00007   0.00001   0.00008   3.14007
    D9        0.05940   0.00000  -0.00024  -0.00001  -0.00025   0.05915
   D10       -3.04862   0.00000  -0.00021  -0.00002  -0.00024  -3.04886
   D11       -3.10633   0.00000  -0.00004   0.00002  -0.00003  -3.10636
   D12        1.11621   0.00000  -0.00004   0.00002  -0.00002   1.11619
   D13       -1.01247   0.00000  -0.00005   0.00002  -0.00003  -1.01250
   D14       -0.96449   0.00000  -0.00002   0.00001  -0.00001  -0.96450
   D15       -3.02513   0.00000  -0.00002   0.00001  -0.00001  -3.02514
   D16        1.12937   0.00000  -0.00003   0.00001  -0.00001   1.12936
   D17        1.12829   0.00000  -0.00004   0.00002  -0.00002   1.12827
   D18       -0.93235   0.00000  -0.00004   0.00002  -0.00002  -0.93237
   D19       -3.06102   0.00000  -0.00005   0.00002  -0.00003  -3.06105
   D20       -2.53391   0.00000   0.00012   0.00004   0.00016  -2.53375
   D21        1.72932   0.00000   0.00012   0.00004   0.00016   1.72948
   D22       -0.32942   0.00000   0.00009   0.00004   0.00013  -0.32929
   D23        1.54362   0.00000   0.00007   0.00005   0.00012   1.54374
   D24       -0.47634   0.00000   0.00007   0.00005   0.00013  -0.47622
   D25       -2.53508   0.00000   0.00004   0.00006   0.00010  -2.53498
   D26       -0.56730   0.00000   0.00010   0.00005   0.00014  -0.56716
   D27       -2.58726   0.00000   0.00010   0.00005   0.00015  -2.58711
   D28        1.63719   0.00000   0.00007   0.00005   0.00012   1.63731
   D29        0.29485   0.00000  -0.00016  -0.00004  -0.00020   0.29465
   D30       -2.72281  -0.00001  -0.00025   0.00000  -0.00025  -2.72306
   D31        2.45871   0.00000  -0.00016  -0.00003  -0.00020   2.45851
   D32       -0.55895   0.00000  -0.00026   0.00001  -0.00025  -0.55920
   D33       -1.79870   0.00000  -0.00018  -0.00003  -0.00022  -1.79891
   D34        1.46683   0.00000  -0.00028   0.00001  -0.00027   1.46656
   D35       -0.20046   0.00000   0.00022   0.00003   0.00025  -0.20021
   D36       -2.97552   0.00000   0.00023   0.00012   0.00035  -2.97517
   D37        1.93271   0.00000   0.00038   0.00006   0.00044   1.93315
   D38       -0.17372   0.00000   0.00036   0.00006   0.00042  -0.17330
   D39       -2.22344   0.00000   0.00040   0.00004   0.00044  -2.22300
   D40        2.16395   0.00000   0.00016   0.00003   0.00019   2.16415
   D41        0.01148   0.00000   0.00015   0.00003   0.00018   0.01166
   D42       -2.01695   0.00000   0.00016   0.00003   0.00018  -2.01676
   D43       -1.32661   0.00000   0.00013  -0.00005   0.00008  -1.32653
   D44        2.80410   0.00000   0.00013  -0.00005   0.00007   2.80417
   D45        0.77567   0.00000   0.00013  -0.00006   0.00007   0.77575
   D46       -0.70732   0.00000  -0.00001   0.00010   0.00009  -0.70722
   D47       -2.91644   0.00000  -0.00001   0.00010   0.00009  -2.91634
   D48        1.37774   0.00000  -0.00001   0.00011   0.00010   1.37784
   D49        2.47478   0.00000  -0.00002   0.00010   0.00008   2.47486
   D50        0.26566   0.00000  -0.00002   0.00010   0.00008   0.26574
   D51       -1.72335   0.00000  -0.00002   0.00011   0.00009  -1.72326
   D52       -3.08012   0.00000  -0.00001  -0.00001  -0.00002  -3.08014
   D53        0.02106   0.00000   0.00000  -0.00001  -0.00001   0.02105
   D54       -1.07231   0.00000   0.00006   0.00000   0.00006  -1.07225
   D55        3.11685   0.00000   0.00005   0.00000   0.00005   3.11691
   D56        1.03307   0.00000   0.00006   0.00000   0.00006   1.03313
   D57        1.09312   0.00000   0.00005   0.00000   0.00005   1.09317
   D58       -1.00091   0.00000   0.00005   0.00000   0.00004  -1.00086
   D59       -3.08468   0.00000   0.00005   0.00000   0.00005  -3.08463
   D60       -3.10914   0.00000   0.00005  -0.00001   0.00004  -3.10910
   D61        1.08002   0.00000   0.00004  -0.00001   0.00004   1.08006
   D62       -1.00376   0.00000   0.00005  -0.00001   0.00005  -1.00371
   D63       -0.57500   0.00000  -0.00002  -0.00005  -0.00007  -0.57506
   D64        1.59706   0.00000  -0.00002  -0.00004  -0.00006   1.59700
   D65       -2.67171   0.00000  -0.00002  -0.00003  -0.00005  -2.67176
   D66       -2.78962   0.00000  -0.00002  -0.00005  -0.00007  -2.78969
   D67       -0.61757   0.00000  -0.00002  -0.00004  -0.00006  -0.61763
   D68        1.39685   0.00000  -0.00002  -0.00003  -0.00005   1.39680
   D69        1.38761   0.00000  -0.00002  -0.00005  -0.00007   1.38754
   D70       -2.72352   0.00000  -0.00002  -0.00004  -0.00006  -2.72358
   D71       -0.70911   0.00000  -0.00002  -0.00004  -0.00005  -0.70916
         Item               Value     Threshold  Converged?
 Maximum Force            0.000008     0.000450     YES
 RMS     Force            0.000002     0.000300     YES
 Maximum Displacement     0.000821     0.001800     YES
 RMS     Displacement     0.000242     0.001200     YES
 Predicted change in Energy=-3.762032D-09
 Optimization completed.
    -- Stationary point found.
                           ----------------------------
                           !   Optimized Parameters   !
                           ! (Angstroms and Degrees)  !
 --------------------------                            --------------------------
 ! Name  Definition              Value          Derivative Info.                !
 --------------------------------------------------------------------------------
 ! R1    R(1,2)                  1.5144         -DE/DX =    0.0                 !
 ! R2    R(1,11)                 1.3018         -DE/DX =    0.0                 !
 ! R3    R(1,13)                 1.2198         -DE/DX =    0.0                 !
 ! R4    R(2,3)                  1.5241         -DE/DX =    0.0                 !
 ! R5    R(2,7)                  1.4706         -DE/DX =    0.0                 !
 ! R6    R(2,8)                  1.0882         -DE/DX =    0.0                 !
 ! R7    R(3,4)                  1.0843         -DE/DX =    0.0                 !
 ! R8    R(3,5)                  1.0854         -DE/DX =    0.0                 !
 ! R9    R(3,6)                  1.0858         -DE/DX =    0.0                 !
 ! R10   R(7,9)                  1.0095         -DE/DX =    0.0                 !
 ! R11   R(7,10)                 1.0123         -DE/DX =    0.0                 !
 ! R12   R(7,14)                 2.0732         -DE/DX =    0.0                 !
 ! R13   R(11,12)                0.9597         -DE/DX =    0.0                 !
 ! R14   R(13,14)                2.0132         -DE/DX =    0.0                 !
 ! R15   R(14,15)                2.2732         -DE/DX =    0.0                 !
 ! R16   R(14,22)                2.0391         -DE/DX =    0.0                 !
 ! R17   R(16,17)                1.5136         -DE/DX =    0.0                 !
 ! R18   R(16,26)                1.3104         -DE/DX =    0.0                 !
 ! R19   R(16,28)                1.2126         -DE/DX =    0.0                 !
 ! R20   R(17,18)                1.5219         -DE/DX =    0.0                 !
 ! R21   R(17,22)                1.473          -DE/DX =    0.0                 !
 ! R22   R(17,23)                1.0879         -DE/DX =    0.0                 !
 ! R23   R(18,19)                1.0866         -DE/DX =    0.0                 !
 ! R24   R(18,20)                1.0847         -DE/DX =    0.0                 !
 ! R25   R(18,21)                1.0832         -DE/DX =    0.0                 !
 ! R26   R(22,24)                1.0111         -DE/DX =    0.0                 !
 ! R27   R(22,25)                1.01           -DE/DX =    0.0                 !
 ! R28   R(26,27)                0.9628         -DE/DX =    0.0                 !
 ! A1    A(2,1,11)             120.1418         -DE/DX =    0.0                 !
 ! A2    A(2,1,13)             121.3022         -DE/DX =    0.0                 !
 ! A3    A(11,1,13)            118.528          -DE/DX =    0.0                 !
 ! A4    A(1,2,3)              113.9121         -DE/DX =    0.0                 !
 ! A5    A(1,2,7)              107.2049         -DE/DX =    0.0                 !
 ! A6    A(1,2,8)              105.167          -DE/DX =    0.0                 !
 ! A7    A(3,2,7)              113.068          -DE/DX =    0.0                 !
 ! A8    A(3,2,8)              109.421          -DE/DX =    0.0                 !
 ! A9    A(7,2,8)              107.5989         -DE/DX =    0.0                 !
 ! A10   A(2,3,4)              108.8683         -DE/DX =    0.0                 !
 ! A11   A(2,3,5)              112.0385         -DE/DX =    0.0                 !
 ! A12   A(2,3,6)              111.2553         -DE/DX =    0.0                 !
 ! A13   A(4,3,5)              106.9375         -DE/DX =    0.0                 !
 ! A14   A(4,3,6)              108.8629         -DE/DX =    0.0                 !
 ! A15   A(5,3,6)              108.7415         -DE/DX =    0.0                 !
 ! A16   A(2,7,9)              109.243          -DE/DX =    0.0                 !
 ! A17   A(2,7,10)             109.8665         -DE/DX =    0.0                 !
 ! A18   A(2,7,14)             111.6823         -DE/DX =    0.0                 !
 ! A19   A(9,7,10)             105.8759         -DE/DX =    0.0                 !
 ! A20   A(9,7,14)             113.4358         -DE/DX =    0.0                 !
 ! A21   A(10,7,14)            106.5087         -DE/DX =    0.0                 !
 ! A22   A(1,11,12)            114.0361         -DE/DX =    0.0                 !
 ! A23   A(1,13,14)            116.5576         -DE/DX =    0.0                 !
 ! A24   A(7,14,13)             79.6852         -DE/DX =    0.0                 !
 ! A25   A(7,14,22)             96.6419         -DE/DX =    0.0                 !
 ! A26   A(13,14,15)            93.4077         -DE/DX =    0.0                 !
 ! A27   A(15,14,22)            92.4921         -DE/DX =    0.0                 !
 ! A28   A(17,16,26)           113.6443         -DE/DX =    0.0                 !
 ! A29   A(17,16,28)           123.2573         -DE/DX =    0.0                 !
 ! A30   A(26,16,28)           123.0554         -DE/DX =    0.0                 !
 ! A31   A(16,17,18)           113.6126         -DE/DX =    0.0                 !
 ! A32   A(16,17,22)           108.3803         -DE/DX =    0.0                 !
 ! A33   A(16,17,23)           104.7304         -DE/DX =    0.0                 !
 ! A34   A(18,17,22)           113.0669         -DE/DX =    0.0                 !
 ! A35   A(18,17,23)           109.5146         -DE/DX =    0.0                 !
 ! A36   A(22,17,23)           107.0116         -DE/DX =    0.0                 !
 ! A37   A(17,18,19)           111.117          -DE/DX =    0.0                 !
 ! A38   A(17,18,20)           109.3756         -DE/DX =    0.0                 !
 ! A39   A(17,18,21)           110.5535         -DE/DX =    0.0                 !
 ! A40   A(19,18,20)           108.6749         -DE/DX =    0.0                 !
 ! A41   A(19,18,21)           108.5742         -DE/DX =    0.0                 !
 ! A42   A(20,18,21)           108.4838         -DE/DX =    0.0                 !
 ! A43   A(14,22,17)           112.3078         -DE/DX =    0.0                 !
 ! A44   A(14,22,24)           111.51           -DE/DX =    0.0                 !
 ! A45   A(14,22,25)           108.4134         -DE/DX =    0.0                 !
 ! A46   A(17,22,24)           109.4953         -DE/DX =    0.0                 !
 ! A47   A(17,22,25)           108.9644         -DE/DX =    0.0                 !
 ! A48   A(24,22,25)           105.9135         -DE/DX =    0.0                 !
 ! A49   A(16,26,27)           110.1387         -DE/DX =    0.0                 !
 ! A50   L(7,14,15,22,-1)      189.134          -DE/DX =    0.0                 !
 ! A51   L(13,14,22,15,-1)     185.8998         -DE/DX =    0.0                 !
 ! A52   L(7,14,15,22,-2)      199.9946         -DE/DX =    0.0                 !
 ! A53   L(13,14,22,15,-2)     185.2929         -DE/DX =    0.0                 !
 ! D1    D(11,1,2,3)           -45.2003         -DE/DX =    0.0                 !
 ! D2    D(11,1,2,7)          -171.0729         -DE/DX =    0.0                 !
 ! D3    D(11,1,2,8)            74.6044         -DE/DX =    0.0                 !
 ! D4    D(13,1,2,3)           136.7541         -DE/DX =    0.0                 !
 ! D5    D(13,1,2,7)            10.8815         -DE/DX =    0.0                 !
 ! D6    D(13,1,2,8)          -103.4412         -DE/DX =    0.0                 !
 ! D7    D(2,1,11,12)            1.8088         -DE/DX =    0.0                 !
 ! D8    D(13,1,11,12)         179.9081         -DE/DX =    0.0                 !
 ! D9    D(2,1,13,14)            3.4033         -DE/DX =    0.0                 !
 ! D10   D(11,1,13,14)        -174.673          -DE/DX =    0.0                 !
 ! D11   D(1,2,3,4)           -177.9798         -DE/DX =    0.0                 !
 ! D12   D(1,2,3,5)             63.9542         -DE/DX =    0.0                 !
 ! D13   D(1,2,3,6)            -58.0102         -DE/DX =    0.0                 !
 ! D14   D(7,2,3,4)            -55.2613         -DE/DX =    0.0                 !
 ! D15   D(7,2,3,5)           -173.3273         -DE/DX =    0.0                 !
 ! D16   D(7,2,3,6)             64.7083         -DE/DX =    0.0                 !
 ! D17   D(8,2,3,4)             64.6465         -DE/DX =    0.0                 !
 ! D18   D(8,2,3,5)            -53.4195         -DE/DX =    0.0                 !
 ! D19   D(8,2,3,6)           -175.3838         -DE/DX =    0.0                 !
 ! D20   D(1,2,7,9)           -145.1822         -DE/DX =    0.0                 !
 ! D21   D(1,2,7,10)            99.0828         -DE/DX =    0.0                 !
 ! D22   D(1,2,7,14)           -18.8744         -DE/DX =    0.0                 !
 ! D23   D(3,2,7,9)             88.4427         -DE/DX =    0.0                 !
 ! D24   D(3,2,7,10)           -27.2923         -DE/DX =    0.0                 !
 ! D25   D(3,2,7,14)          -145.2495         -DE/DX =    0.0                 !
 ! D26   D(8,2,7,9)            -32.5038         -DE/DX =    0.0                 !
 ! D27   D(8,2,7,10)          -148.2389         -DE/DX =    0.0                 !
 ! D28   D(8,2,7,14)            93.804          -DE/DX =    0.0                 !
 ! D29   D(2,7,14,13)           16.8936         -DE/DX =    0.0                 !
 ! D30   D(2,7,14,22)         -156.0056         -DE/DX =    0.0                 !
 ! D31   D(9,7,14,13)          140.8738         -DE/DX =    0.0                 !
 ! D32   D(9,7,14,22)          -32.0254         -DE/DX =    0.0                 !
 ! D33   D(10,7,14,13)        -103.0579         -DE/DX =    0.0                 !
 ! D34   D(10,7,14,22)          84.043          -DE/DX =    0.0                 !
 ! D35   D(1,13,14,7)          -11.4856         -DE/DX =    0.0                 !
 ! D36   D(1,13,14,15)        -170.4846         -DE/DX =    0.0                 !
 ! D37   D(1,13,22,17)         110.7361         -DE/DX =    0.0                 !
 ! D38   D(1,13,22,24)          -9.9532         -DE/DX =    0.0                 !
 ! D39   D(1,13,22,25)        -127.3935         -DE/DX =    0.0                 !
 ! D40   D(7,14,22,17)         123.9854         -DE/DX =    0.0                 !
 ! D41   D(7,14,22,24)           0.6575         -DE/DX =    0.0                 !
 ! D42   D(7,14,22,25)        -115.5625         -DE/DX =    0.0                 !
 ! D43   D(15,14,22,17)        -76.0092         -DE/DX =    0.0                 !
 ! D44   D(15,14,22,24)        160.6628         -DE/DX =    0.0                 !
 ! D45   D(15,14,22,25)         44.4428         -DE/DX =    0.0                 !
 ! D46   D(26,16,17,18)        -40.5264         -DE/DX =    0.0                 !
 ! D47   D(26,16,17,22)       -167.0994         -DE/DX =    0.0                 !
 ! D48   D(26,16,17,23)         78.9387         -DE/DX =    0.0                 !
 ! D49   D(28,16,17,18)        141.7945         -DE/DX =    0.0                 !
 ! D50   D(28,16,17,22)         15.2215         -DE/DX =    0.0                 !
 ! D51   D(28,16,17,23)        -98.7404         -DE/DX =    0.0                 !
 ! D52   D(17,16,26,27)       -176.478          -DE/DX =    0.0                 !
 ! D53   D(28,16,26,27)          1.2064         -DE/DX =    0.0                 !
 ! D54   D(16,17,18,19)        -61.4388         -DE/DX =    0.0                 !
 ! D55   D(16,17,18,20)        178.5826         -DE/DX =    0.0                 !
 ! D56   D(16,17,18,21)         59.1908         -DE/DX =    0.0                 !
 ! D57   D(22,17,18,19)         62.631          -DE/DX =    0.0                 !
 ! D58   D(22,17,18,20)        -57.3476         -DE/DX =    0.0                 !
 ! D59   D(22,17,18,21)       -176.7394         -DE/DX =    0.0                 !
 ! D60   D(23,17,18,19)       -178.1406         -DE/DX =    0.0                 !
 ! D61   D(23,17,18,20)         61.8808         -DE/DX =    0.0                 !
 ! D62   D(23,17,18,21)        -57.511          -DE/DX =    0.0                 !
 ! D63   D(16,17,22,14)        -32.9449         -DE/DX =    0.0                 !
 ! D64   D(16,17,22,24)         91.5047         -DE/DX =    0.0                 !
 ! D65   D(16,17,22,25)       -153.0779         -DE/DX =    0.0                 !
 ! D66   D(18,17,22,14)       -159.8335         -DE/DX =    0.0                 !
 ! D67   D(18,17,22,24)        -35.3839         -DE/DX =    0.0                 !
 ! D68   D(18,17,22,25)         80.0335         -DE/DX =    0.0                 !
 ! D69   D(23,17,22,14)         79.504          -DE/DX =    0.0                 !
 ! D70   D(23,17,22,24)       -156.0463         -DE/DX =    0.0                 !
 ! D71   D(23,17,22,25)        -40.629          -DE/DX =    0.0                 !
 --------------------------------------------------------------------------------
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Largest change from initial coordinates is atom    5       0.274 Angstoms.
 Leave Link  103 at Fri Jul  2 21:13:11 2021, MaxMem=  4294967296 cpu:         0.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.340276   -0.789814   -0.770080
      2          6           0       -1.899417   -2.036495   -0.032013
      3          6           0       -3.025950   -2.746222    0.709580
      4          1           0       -2.615689   -3.601299    1.235069
      5          1           0       -3.784131   -3.125557    0.031811
      6          1           0       -3.500331   -2.086231    1.429551
      7          7           0       -0.784739   -1.650750    0.846248
      8          1           0       -1.500125   -2.695866   -0.800104
      9          1           0       -0.124863   -2.412731    0.900484
     10          1           0       -1.123124   -1.509786    1.789817
     11          8           0       -3.426063   -0.804794   -1.488041
     12          1           0       -3.896171   -1.641216   -1.468384
     13          8           0       -1.677316    0.233560   -0.737783
     14         29           0        0.072317    0.141651    0.253807
     15         17           0        0.403606    2.388298    0.151829
     16          6           0        2.487220   -0.567830   -1.216151
     17          6           0        2.995167   -0.076571    0.122405
     18          6           0        4.270969   -0.767948    0.581361
     19          1           0        4.113803   -1.835620    0.708045
     20          1           0        4.586222   -0.348250    1.530598
     21          1           0        5.064839   -0.619306   -0.140435
     22          7           0        1.899097   -0.178975    1.101145
     23          1           0        3.189922    0.983205   -0.027637
     24          1           0        1.941297   -1.077873    1.562212
     25          1           0        2.040292    0.510630    1.825393
     26          8           0        3.437061   -0.775300   -2.094733
     27          1           0        3.055790   -1.032412   -2.940635
     28          8           0        1.310013   -0.713697   -1.467879
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.514369   0.000000
     3  C    2.546974   1.524057   0.000000
     4  H    3.464235   2.137090   1.084255   0.000000
     5  H    2.860672   2.177677   1.085405   1.743392   0.000000
     6  H    2.804425   2.168310   1.085810   1.765175   1.764772
     7  N    2.402795   1.470594   2.498352   2.703368   3.440162
     8  H    2.083217   1.088195   2.147050   2.491230   2.468482
     9  H    3.214452   2.039643   2.926425   2.780082   3.827918
    10  H    2.924532   2.049174   2.513252   2.628673   3.575228
    11  O    1.301778   2.442899   2.959523   3.986537   2.797161
    12  H    1.906128   2.491271   2.592653   3.576341   2.113387
    13  O    1.219776   2.387591   3.576699   4.413483   4.039135
    14  Cu   2.781471   2.951906   4.259907   4.711468   5.059262
    15  Cl   4.298744   4.991644   6.199697   6.794470   6.924893
    16  C    4.853140   4.775116   6.232886   6.422623   6.886887
    17  C    5.456391   5.274666   6.612539   6.718887   7.433936
    18  C    6.747995   6.329225   7.561418   7.475378   8.411002
    19  H    6.703261   6.061918   7.197588   6.977209   8.031102
    20  H    7.311940   6.881528   8.023061   7.908046   8.945535
    21  H    7.433792   7.107815   8.408755   8.353132   9.198654
    22  N    4.674066   4.377571   5.567779   5.666880   6.490370
    23  H    5.854734   5.917768   7.286233   7.504481   8.094621
    24  H    4.884100   4.267504   5.308853   5.219274   6.270221
    25  H    5.255189   5.045702   6.125270   6.239760   7.096668
    26  O    5.927271   5.858619   7.315683   7.463889   7.886160
    27  H    5.821313   5.832866   7.297176   7.496756   7.746044
    28  O    3.717166   3.756587   5.260519   5.572729   5.832361
                    6          7          8          9         10
     6  H    0.000000
     7  N    2.811463   0.000000
     8  H    3.056770   2.077142   0.000000
     9  H    3.432243   1.009451   2.205337   0.000000
    10  H    2.472487   1.012274   2.873431   1.613303   0.000000
    11  O    3.187467   3.625071   2.785436   4.380461   4.067542
    12  H    2.958505   3.877966   2.701837   4.519904   4.280529
    13  O    3.660895   2.618486   2.935442   3.478057   3.120119
    14  Cu   4.371458   2.073219   3.410984   2.642336   2.552577
    15  Cl   6.074102   4.267118   5.511723   4.887704   4.495439
    16  C    6.719824   4.016456   4.538782   3.834942   4.791420
    17  C    6.923789   4.158086   5.283879   3.974625   4.668478
    18  C    7.927824   5.139035   6.239458   4.704305   5.577359
    19  H    7.652347   4.903977   5.876285   4.282101   5.357407
    20  H    8.271827   5.568847   6.927271   5.182031   5.832066
    21  H    8.830564   6.021211   6.917081   5.588640   6.542913
    22  N    5.735790   3.071493   4.637262   3.020984   3.373299
    23  H    7.503621   4.847611   6.010725   4.835452   5.302878
    24  H    5.535856   2.876120   4.476810   2.547302   3.103068
    25  H    6.131792   3.689321   5.450633   3.753584   3.753738
    26  O    7.890914   5.219136   5.453480   4.933540   6.035270
    27  H    7.949325   5.428856   5.301444   5.174556   6.329959
    28  O    5.780861   3.259024   3.503111   3.248805   4.143247
                   11         12         13         14         15
    11  O    0.000000
    12  H    0.959682   0.000000
    13  O    2.167760   2.995310   0.000000
    14  Cu   4.021003   4.679045   2.013185   0.000000
    15  Cl   5.248941   6.111477   3.124827   2.273230   0.000000
    16  C    5.924271   6.477920   4.267835   2.914772   3.866718
    17  C    6.660034   7.243567   4.761113   2.933929   3.576680
    18  C    7.970451   8.465590   6.174565   4.308519   5.010278
    19  H    7.920542   8.302670   6.317356   4.522117   5.649463
    20  H    8.574225   9.089370   6.686999   4.716517   5.184976
    21  H    8.599179   9.116329   6.822086   5.065546   5.555016
    22  N    5.954231   6.505825   4.042594   2.039094   3.119069
    23  H    7.007210   7.692598   4.975569   3.241433   3.125709
    24  H    6.179578   6.601356   4.483770   2.586938   4.045741
    25  H    6.526119   7.121868   4.524074   2.545379   3.000867
    26  O    6.889951   7.410696   5.386647   4.204514   4.925164
    27  H    6.646522   7.132175   5.371920   4.525924   5.319649
    28  O    4.736995   5.288160   3.217836   2.286420   3.614886
                   16         17         18         19         20
    16  C    0.000000
    17  C    1.513631   0.000000
    18  C    2.540247   1.521944   0.000000
    19  H    2.820566   2.165312   1.086588   0.000000
    20  H    3.463907   2.142025   1.084704   1.764098   0.000000
    21  H    2.793553   2.155734   1.083196   1.761762   1.759231
    22  N    2.422180   1.473020   2.498568   2.793551   2.726486
    23  H    2.076552   1.087919   2.146177   3.056233   2.480025
    24  H    2.877060   2.046043   2.546663   2.454296   2.743898
    25  H    3.257885   2.038814   2.856273   3.324576   2.703024
    26  O    1.310400   2.366261   2.803022   3.072104   3.827005
    27  H    1.874287   3.209286   3.735111   3.882963   4.775167
    28  O    1.212625   2.403056   3.601332   3.722177   4.456227
                   21         22         23         24         25
    21  H    0.000000
    22  N    3.428897   0.000000
    23  H    2.469024   2.071484   0.000000
    24  H    3.586893   1.011129   2.886993   0.000000
    25  H    3.780095   1.009964   2.231300   1.613197   0.000000
    26  O    2.548191   3.596467   2.725124   3.962589   4.355683
    27  H    3.471031   4.289787   3.544892   4.638943   5.111481
    28  O    3.983684   2.689393   2.913389   3.116504   3.588583
                   26         27         28
    26  O    0.000000
    27  H    0.962821   0.000000
    28  O    2.218350   2.306149   0.000000
 Stoichiometry    C6H14ClCuN2O4(1+,2)
 Framework group  C1[X(C6H14ClCuN2O4)]
 Deg. of freedom    78
 Full point group                 C1      NOp   1
 RotChk:  IX=0 Diff= 4.68D-16
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        2.629331    0.080410    0.646848
      2          6           0        2.478099   -1.180282   -0.178439
      3          6           0        3.737662   -1.574534   -0.940552
      4          1           0        3.528815   -2.461576   -1.528045
      5          1           0        4.556625   -1.822989   -0.272963
      6          1           0        4.059514   -0.779914   -1.606865
      7          7           0        1.311186   -0.990297   -1.053006
      8          1           0        2.229066   -1.961064    0.537474
      9          1           0        0.835513   -1.872995   -1.169502
     10          1           0        1.615950   -0.715719   -1.978438
     11          8           0        3.687438    0.255725    1.384616
     12          1           0        4.330199   -0.454079    1.321158
     13          8           0        1.757621    0.933400    0.666458
     14         29           0        0.077131    0.526866   -0.364850
     15         17           0       -0.741056    2.634271   -0.126126
     16          6           0       -2.131275   -0.791485    1.006568
     17          6           0       -2.726782   -0.334981   -0.307987
     18          6           0       -3.816362   -1.256846   -0.836467
     19          1           0       -3.427329   -2.253168   -1.027965
     20          1           0       -4.210505   -0.853840   -1.763192
     21          1           0       -4.627828   -1.334506   -0.123162
     22          7           0       -1.629152   -0.128869   -1.268463
     23          1           0       -3.150886    0.643851   -0.094465
     24          1           0       -1.469714   -0.982209   -1.786895
     25          1           0       -1.914265    0.559942   -1.949843
     26          8           0       -3.017466   -1.260464    1.850294
     27          1           0       -2.594079   -1.483821    2.685686
     28          8           0       -0.952371   -0.692308    1.272665
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.7673786      0.3291468      0.2926071
 Leave Link  202 at Fri Jul  2 21:13:11 2021, MaxMem=  4294967296 cpu:         0.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l601.exe)
 Copying SCF densities to generalized density rwf, IOpCl= 1 IROHF=0.

 **********************************************************************

            Population analysis using the SCF density.

 **********************************************************************

 Orbital symmetries:
 Alpha Orbitals:
       Occupied  (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
       Virtual   (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
 Beta  Orbitals:
       Occupied  (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
       Virtual   (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A)
 The electronic state is 2-A.
 Alpha  occ. eigenvalues -- -325.42075-102.74887 -39.82234 -34.88733 -34.88054
 Alpha  occ. eigenvalues --  -34.85020 -19.80341 -19.78813 -19.76080 -19.74065
 Alpha  occ. eigenvalues --  -14.88234 -14.87716 -10.79800 -10.78064 -10.68903
 Alpha  occ. eigenvalues --  -10.67607 -10.61692 -10.60423  -9.82680  -7.47748
 Alpha  occ. eigenvalues --   -7.47438  -7.47416  -4.80404  -3.25572  -3.24236
 Alpha  occ. eigenvalues --   -3.18128  -1.32130  -1.30529  -1.22956  -1.20693
 Alpha  occ. eigenvalues --   -1.09181  -1.08473  -0.91061  -0.90445  -0.86809
 Alpha  occ. eigenvalues --   -0.80808  -0.80187  -0.77198  -0.73156  -0.67293
 Alpha  occ. eigenvalues --   -0.65660  -0.65381  -0.63578  -0.62727  -0.61001
 Alpha  occ. eigenvalues --   -0.59357  -0.58807  -0.58699  -0.57538  -0.56313
 Alpha  occ. eigenvalues --   -0.55544  -0.54706  -0.53793  -0.53425  -0.52376
 Alpha  occ. eigenvalues --   -0.51707  -0.50930  -0.50497  -0.49194  -0.47744
 Alpha  occ. eigenvalues --   -0.46426  -0.45255  -0.44723  -0.43518  -0.43274
 Alpha  occ. eigenvalues --   -0.42138  -0.40344  -0.39470  -0.35178  -0.34401
 Alpha  occ. eigenvalues --   -0.34155
 Alpha virt. eigenvalues --   -0.00912   0.00256   0.01165   0.01755   0.02125
 Alpha virt. eigenvalues --    0.02452   0.03608   0.03703   0.04455   0.04723
 Alpha virt. eigenvalues --    0.05245   0.05963   0.06321   0.06392   0.07422
 Alpha virt. eigenvalues --    0.07671   0.08097   0.08166   0.09349   0.09605
 Alpha virt. eigenvalues --    0.10011   0.10422   0.11145   0.11375   0.12050
 Alpha virt. eigenvalues --    0.12547   0.12974   0.13350   0.13779   0.14051
 Alpha virt. eigenvalues --    0.14765   0.15136   0.15499   0.15756   0.16060
 Alpha virt. eigenvalues --    0.16306   0.16600   0.16793   0.17205   0.17554
 Alpha virt. eigenvalues --    0.18052   0.18511   0.18815   0.19124   0.19297
 Alpha virt. eigenvalues --    0.19834   0.20229   0.20690   0.21162   0.21728
 Alpha virt. eigenvalues --    0.22255   0.22588   0.22913   0.23738   0.24411
 Alpha virt. eigenvalues --    0.24825   0.25586   0.26093   0.26640   0.26868
 Alpha virt. eigenvalues --    0.27570   0.28203   0.28656   0.28953   0.29426
 Alpha virt. eigenvalues --    0.29649   0.30104   0.31004   0.31161   0.32081
 Alpha virt. eigenvalues --    0.32323   0.33008   0.33265   0.33795   0.33980
 Alpha virt. eigenvalues --    0.34372   0.35439   0.35764   0.36775   0.37019
 Alpha virt. eigenvalues --    0.38127   0.38867   0.39248   0.39527   0.39610
 Alpha virt. eigenvalues --    0.40727   0.42199   0.42498   0.43316   0.43588
 Alpha virt. eigenvalues --    0.44479   0.46124   0.46245   0.46906   0.47313
 Alpha virt. eigenvalues --    0.47638   0.49415   0.51091   0.52471   0.54063
 Alpha virt. eigenvalues --    0.55313   0.56545   0.57353   0.59083   0.61484
 Alpha virt. eigenvalues --    0.62934   0.64407   0.71756   0.74090   0.75598
 Alpha virt. eigenvalues --    0.76710   0.77258   0.78081   0.78746   0.79378
 Alpha virt. eigenvalues --    0.80917   0.81533   0.82434   0.84313   0.85461
 Alpha virt. eigenvalues --    0.85767   0.86238   0.87450   0.89043   0.90481
 Alpha virt. eigenvalues --    0.91610   0.93614   0.95970   0.98103   0.99676
 Alpha virt. eigenvalues --    1.00590   1.02319   1.03415   1.05055   1.05499
 Alpha virt. eigenvalues --    1.06091   1.06661   1.07387   1.07880   1.09552
 Alpha virt. eigenvalues --    1.11441   1.11679   1.12225   1.13338   1.15394
 Alpha virt. eigenvalues --    1.16153   1.16791   1.17212   1.18423   1.19801
 Alpha virt. eigenvalues --    1.20886   1.22405   1.23187   1.23920   1.24319
 Alpha virt. eigenvalues --    1.27180   1.27759   1.28582   1.30895   1.31583
 Alpha virt. eigenvalues --    1.33042   1.34013   1.36728   1.37273   1.38124
 Alpha virt. eigenvalues --    1.39740   1.42950   1.44160   1.44825   1.47825
 Alpha virt. eigenvalues --    1.48357   1.48950   1.50641   1.51963   1.52948
 Alpha virt. eigenvalues --    1.55785   1.57525   1.60095   1.63278   1.64216
 Alpha virt. eigenvalues --    1.66287   1.67315   1.69647   1.70271   1.72281
 Alpha virt. eigenvalues --    1.72953   1.76902   1.78303   1.81800   1.82841
 Alpha virt. eigenvalues --    1.84359   1.86941   1.88311   1.91487   1.93131
 Alpha virt. eigenvalues --    1.93873   1.94528   1.96360   1.98767   1.99756
 Alpha virt. eigenvalues --    2.00692   2.01811   2.03128   2.04605   2.07795
 Alpha virt. eigenvalues --    2.08838   2.11751   2.13185   2.13960   2.14874
 Alpha virt. eigenvalues --    2.15476   2.16202   2.16700   2.18112   2.19325
 Alpha virt. eigenvalues --    2.22991   2.24902   2.25758   2.26835   2.28241
 Alpha virt. eigenvalues --    2.30202   2.32294   2.37390   2.37989   2.39190
 Alpha virt. eigenvalues --    2.40371   2.40884   2.41753   2.42747   2.44357
 Alpha virt. eigenvalues --    2.44459   2.45924   2.48261   2.49150   2.50141
 Alpha virt. eigenvalues --    2.51001   2.53367   2.55326   2.55636   2.57508
 Alpha virt. eigenvalues --    2.59581   2.60687   2.62597   2.63785   2.64248
 Alpha virt. eigenvalues --    2.65001   2.67379   2.68127   2.69656   2.70373
 Alpha virt. eigenvalues --    2.72330   2.73741   2.77496   2.77729   2.79487
 Alpha virt. eigenvalues --    2.80382   2.80888   2.82873   2.85549   2.85811
 Alpha virt. eigenvalues --    2.88050   2.88649   2.90701   2.91718   2.95804
 Alpha virt. eigenvalues --    2.98657   2.99691   3.01564   3.02027   3.02690
 Alpha virt. eigenvalues --    3.04172   3.05163   3.08800   3.11134   3.12804
 Alpha virt. eigenvalues --    3.15797   3.18374   3.21395   3.25680   3.36502
 Alpha virt. eigenvalues --    3.37845   3.40067   3.41061   3.48572   3.50139
 Alpha virt. eigenvalues --    3.53698   3.54029   3.59930   3.61263   3.63632
 Alpha virt. eigenvalues --    3.64537   3.66988   3.67481   3.69461   3.70394
 Alpha virt. eigenvalues --    4.01775   4.08703   4.20364   4.44774   4.48558
 Alpha virt. eigenvalues --    4.53906   4.58422   4.61373   4.65257   4.66331
 Alpha virt. eigenvalues --    4.68172   4.71591   4.90308   4.91833   4.93460
 Alpha virt. eigenvalues --    4.94393  40.63915
  Beta  occ. eigenvalues -- -325.42035-102.74823 -39.79364 -34.85012 -34.84868
  Beta  occ. eigenvalues --  -34.84236 -19.80337 -19.78813 -19.75893 -19.74069
  Beta  occ. eigenvalues --  -14.88044 -14.87469 -10.79803 -10.78061 -10.68907
  Beta  occ. eigenvalues --  -10.67614 -10.61689 -10.60415  -9.82617  -7.47536
  Beta  occ. eigenvalues --   -7.47399  -7.47380  -4.73903  -3.16054  -3.15044
  Beta  occ. eigenvalues --   -3.14830  -1.32017  -1.30530  -1.22689  -1.20695
  Beta  occ. eigenvalues --   -1.08868  -1.08076  -0.90966  -0.90318  -0.86290
  Beta  occ. eigenvalues --   -0.80719  -0.80164  -0.76971  -0.73114  -0.67101
  Beta  occ. eigenvalues --   -0.65470  -0.63551  -0.62745  -0.62430  -0.59700
  Beta  occ. eigenvalues --   -0.58619  -0.58128  -0.57368  -0.55668  -0.54215
  Beta  occ. eigenvalues --   -0.53743  -0.52020  -0.51770  -0.51253  -0.50850
  Beta  occ. eigenvalues --   -0.50403  -0.49734  -0.49237  -0.47616  -0.46415
  Beta  occ. eigenvalues --   -0.45225  -0.44451  -0.43285  -0.43151  -0.42511
  Beta  occ. eigenvalues --   -0.41305  -0.39130  -0.37543  -0.34190  -0.34098
  Beta virt. eigenvalues --   -0.03755  -0.00884   0.00277   0.01174   0.01766
  Beta virt. eigenvalues --    0.02136   0.02473   0.03631   0.03713   0.04474
  Beta virt. eigenvalues --    0.04761   0.05267   0.05977   0.06328   0.06406
  Beta virt. eigenvalues --    0.07474   0.07687   0.08120   0.08178   0.09398
  Beta virt. eigenvalues --    0.09646   0.10030   0.10431   0.11162   0.11383
  Beta virt. eigenvalues --    0.12074   0.12590   0.13004   0.13373   0.13787
  Beta virt. eigenvalues --    0.14074   0.14779   0.15164   0.15530   0.15850
  Beta virt. eigenvalues --    0.16154   0.16335   0.16669   0.16820   0.17213
  Beta virt. eigenvalues --    0.17575   0.18091   0.18537   0.18846   0.19153
  Beta virt. eigenvalues --    0.19333   0.19863   0.20273   0.20695   0.21191
  Beta virt. eigenvalues --    0.21803   0.22276   0.22649   0.22950   0.23826
  Beta virt. eigenvalues --    0.24482   0.24851   0.25626   0.26170   0.26689
  Beta virt. eigenvalues --    0.26912   0.27619   0.28263   0.28753   0.29029
  Beta virt. eigenvalues --    0.29479   0.29709   0.30145   0.31036   0.31206
  Beta virt. eigenvalues --    0.32167   0.32352   0.33048   0.33294   0.33808
  Beta virt. eigenvalues --    0.34016   0.34476   0.35471   0.35872   0.36823
  Beta virt. eigenvalues --    0.37080   0.38156   0.38906   0.39327   0.39635
  Beta virt. eigenvalues --    0.39716   0.40793   0.42281   0.42553   0.43383
  Beta virt. eigenvalues --    0.43650   0.44516   0.46196   0.46283   0.46955
  Beta virt. eigenvalues --    0.47407   0.47809   0.49463   0.51179   0.52576
  Beta virt. eigenvalues --    0.54149   0.55501   0.56643   0.57525   0.59247
  Beta virt. eigenvalues --    0.61590   0.63101   0.64788   0.71901   0.74210
  Beta virt. eigenvalues --    0.75672   0.76858   0.77414   0.78163   0.78805
  Beta virt. eigenvalues --    0.79424   0.80944   0.81658   0.82562   0.84345
  Beta virt. eigenvalues --    0.85502   0.85803   0.86368   0.87485   0.89228
  Beta virt. eigenvalues --    0.90635   0.91926   0.93655   0.96192   0.98181
  Beta virt. eigenvalues --    0.99819   1.00828   1.02427   1.03495   1.05227
  Beta virt. eigenvalues --    1.05777   1.06172   1.06984   1.07463   1.08014
  Beta virt. eigenvalues --    1.09627   1.11730   1.11802   1.12318   1.13590
  Beta virt. eigenvalues --    1.15485   1.16318   1.16940   1.17339   1.18554
  Beta virt. eigenvalues --    1.19862   1.20997   1.22513   1.23269   1.23939
  Beta virt. eigenvalues --    1.24437   1.27266   1.27846   1.28701   1.30951
  Beta virt. eigenvalues --    1.31721   1.33141   1.34069   1.36811   1.37396
  Beta virt. eigenvalues --    1.38187   1.39836   1.43006   1.44220   1.44934
  Beta virt. eigenvalues --    1.47855   1.48403   1.49056   1.50700   1.52071
  Beta virt. eigenvalues --    1.53067   1.55900   1.57712   1.60261   1.63343
  Beta virt. eigenvalues --    1.64268   1.66344   1.67547   1.69740   1.70367
  Beta virt. eigenvalues --    1.72379   1.73134   1.77021   1.78536   1.82161
  Beta virt. eigenvalues --    1.83013   1.84469   1.87071   1.88382   1.91648
  Beta virt. eigenvalues --    1.93228   1.94013   1.94592   1.96476   1.98864
  Beta virt. eigenvalues --    1.99863   2.00789   2.01896   2.03369   2.04796
  Beta virt. eigenvalues --    2.07848   2.09179   2.11866   2.13246   2.14036
  Beta virt. eigenvalues --    2.14919   2.15679   2.16304   2.16805   2.18307
  Beta virt. eigenvalues --    2.19572   2.23234   2.24996   2.25841   2.26879
  Beta virt. eigenvalues --    2.28277   2.30847   2.32672   2.37506   2.38233
  Beta virt. eigenvalues --    2.39628   2.40600   2.41138   2.42023   2.43001
  Beta virt. eigenvalues --    2.44481   2.44967   2.46244   2.48420   2.49334
  Beta virt. eigenvalues --    2.50358   2.51243   2.53714   2.55618   2.56185
  Beta virt. eigenvalues --    2.57719   2.59875   2.61131   2.62746   2.63923
  Beta virt. eigenvalues --    2.64345   2.65624   2.67448   2.68583   2.69809
  Beta virt. eigenvalues --    2.70795   2.73314   2.74728   2.77798   2.78287
  Beta virt. eigenvalues --    2.80007   2.80573   2.81567   2.83067   2.85714
  Beta virt. eigenvalues --    2.85891   2.88157   2.88972   2.92010   2.93118
  Beta virt. eigenvalues --    2.95960   2.98785   2.99940   3.01726   3.02130
  Beta virt. eigenvalues --    3.03307   3.04528   3.05347   3.10063   3.11475
  Beta virt. eigenvalues --    3.13013   3.16049   3.18515   3.21511   3.25715
  Beta virt. eigenvalues --    3.36804   3.37874   3.40088   3.41075   3.48645
  Beta virt. eigenvalues --    3.50227   3.53720   3.54087   3.59942   3.61280
  Beta virt. eigenvalues --    3.63642   3.64557   3.67044   3.67514   3.69548
  Beta virt. eigenvalues --    3.70481   4.02351   4.10405   4.21972   4.44874
  Beta virt. eigenvalues --    4.48590   4.53974   4.58490   4.61525   4.65291
  Beta virt. eigenvalues --    4.66434   4.68274   4.71673   4.90375   4.91888
  Beta virt. eigenvalues --    4.93585   4.94425  40.65849
          Condensed to atoms (all electrons):
               1          2          3          4          5          6
     1  C    5.558888  -0.499509  -0.022737  -0.026756   0.047006  -0.003329
     2  C   -0.499509   6.538527  -0.010926  -0.036449  -0.084574  -0.045703
     3  C   -0.022737  -0.010926   5.394829   0.433971   0.405939   0.384432
     4  H   -0.026756  -0.036449   0.433971   0.509404  -0.029712  -0.035504
     5  H    0.047006  -0.084574   0.405939  -0.029712   0.556864  -0.030965
     6  H   -0.003329  -0.045703   0.384432  -0.035504  -0.030965   0.514712
     7  N    0.098443  -0.121079  -0.093553  -0.024811   0.022755   0.010791
     8  H   -0.064658   0.397831  -0.021799  -0.006244  -0.010312   0.004445
     9  H    0.036965  -0.097771  -0.001881  -0.005773  -0.000813   0.007419
    10  H    0.018652  -0.083634   0.016608  -0.004821   0.000847   0.001818
    11  O    0.298225  -0.046938  -0.007670   0.000820   0.001698  -0.002719
    12  H   -0.056959   0.031573   0.006523   0.006530   0.000235  -0.004241
    13  O    0.402383  -0.218543   0.014714  -0.002318   0.001255   0.000576
    14  Cu  -0.430708   0.398032  -0.026490   0.026143  -0.022621  -0.001125
    15  Cl  -0.024902   0.015701   0.002031   0.000959  -0.000988  -0.000084
    16  C    0.016145  -0.050918  -0.006088  -0.001697   0.000476   0.001206
    17  C    0.010011   0.033022   0.004829   0.001273   0.000333  -0.001719
    18  C   -0.009415   0.008119  -0.001916  -0.000239   0.000001   0.000128
    19  H   -0.000246   0.001024   0.000044   0.000170  -0.000018  -0.000050
    20  H    0.000508  -0.000489   0.000007  -0.000005   0.000000  -0.000007
    21  H   -0.000108  -0.000176  -0.000062  -0.000022   0.000002   0.000008
    22  N   -0.001864  -0.041847  -0.000380  -0.002362   0.000666   0.000957
    23  H    0.002770  -0.001756   0.000450   0.000057   0.000027  -0.000067
    24  H   -0.002749   0.007789   0.002517  -0.000026   0.000313  -0.000271
    25  H   -0.003405   0.000630  -0.000367  -0.000024  -0.000060   0.000248
    26  O   -0.003380   0.001902  -0.000081  -0.000018  -0.000008  -0.000005
    27  H   -0.000674  -0.000190   0.000078  -0.000020   0.000000   0.000014
    28  O    0.007973  -0.024129   0.003175  -0.000593   0.000084   0.000169
               7          8          9         10         11         12
     1  C    0.098443  -0.064658   0.036965   0.018652   0.298225  -0.056959
     2  C   -0.121079   0.397831  -0.097771  -0.083634  -0.046938   0.031573
     3  C   -0.093553  -0.021799  -0.001881   0.016608  -0.007670   0.006523
     4  H   -0.024811  -0.006244  -0.005773  -0.004821   0.000820   0.006530
     5  H    0.022755  -0.010312  -0.000813   0.000847   0.001698   0.000235
     6  H    0.010791   0.004445   0.007419   0.001818  -0.002719  -0.004241
     7  N    7.244816  -0.039578   0.391733   0.327813   0.000183   0.000610
     8  H   -0.039578   0.483530  -0.005290   0.008721   0.000372  -0.005945
     9  H    0.391733  -0.005290   0.341388  -0.018285  -0.001197  -0.000726
    10  H    0.327813   0.008721  -0.018285   0.326951  -0.000052  -0.000445
    11  O    0.000183   0.000372  -0.001197  -0.000052   7.984939   0.217291
    12  H    0.000610  -0.005945  -0.000726  -0.000445   0.217291   0.363391
    13  O    0.063507  -0.000442   0.005455   0.003737  -0.052112   0.006296
    14  Cu  -0.511903   0.016553  -0.062966  -0.007572  -0.002137  -0.004987
    15  Cl  -0.046507   0.002853  -0.001470  -0.001948   0.000773   0.000860
    16  C    0.036655   0.000889   0.016773  -0.002180   0.003227   0.000197
    17  C    0.034887  -0.004597  -0.011345   0.003691  -0.002017   0.000055
    18  C   -0.008364   0.001125  -0.003344   0.000080  -0.000019  -0.000133
    19  H   -0.002476   0.000101  -0.002121  -0.000067  -0.000007   0.000013
    20  H    0.000401   0.000034   0.000295   0.000060   0.000001   0.000005
    21  H    0.000419  -0.000022   0.000483  -0.000031   0.000002  -0.000003
    22  N    0.117497  -0.001804   0.015431  -0.004696   0.000210  -0.000719
    23  H    0.003482  -0.000268  -0.000376   0.000406  -0.000035   0.000034
    24  H    0.007731  -0.000629  -0.004399   0.000551   0.000026  -0.000090
    25  H   -0.004337   0.000213   0.001352  -0.001438  -0.000003  -0.000042
    26  O   -0.000744   0.000667  -0.001188   0.000395  -0.000008  -0.000037
    27  H    0.000076   0.000023   0.000235   0.000085   0.000063   0.000005
    28  O   -0.007299  -0.000385   0.003219   0.003394   0.000212  -0.000184
              13         14         15         16         17         18
     1  C    0.402383  -0.430708  -0.024902   0.016145   0.010011  -0.009415
     2  C   -0.218543   0.398032   0.015701  -0.050918   0.033022   0.008119
     3  C    0.014714  -0.026490   0.002031  -0.006088   0.004829  -0.001916
     4  H   -0.002318   0.026143   0.000959  -0.001697   0.001273  -0.000239
     5  H    0.001255  -0.022621  -0.000988   0.000476   0.000333   0.000001
     6  H    0.000576  -0.001125  -0.000084   0.001206  -0.001719   0.000128
     7  N    0.063507  -0.511903  -0.046507   0.036655   0.034887  -0.008364
     8  H   -0.000442   0.016553   0.002853   0.000889  -0.004597   0.001125
     9  H    0.005455  -0.062966  -0.001470   0.016773  -0.011345  -0.003344
    10  H    0.003737  -0.007572  -0.001948  -0.002180   0.003691   0.000080
    11  O   -0.052112  -0.002137   0.000773   0.003227  -0.002017  -0.000019
    12  H    0.006296  -0.004987   0.000860   0.000197   0.000055  -0.000133
    13  O    8.135942   0.105504  -0.001286   0.005114  -0.009847  -0.001309
    14  Cu   0.105504  29.729160   0.013230  -0.428761   0.336822   0.015673
    15  Cl  -0.001286   0.013230  17.545522   0.073874  -0.161532   0.014130
    16  C    0.005114  -0.428761   0.073874   6.015742  -1.607173   0.013182
    17  C   -0.009847   0.336822  -0.161532  -1.607173   8.561552  -0.207385
    18  C   -0.001309   0.015673   0.014130   0.013182  -0.207385   5.500357
    19  H   -0.000141   0.013807  -0.000172  -0.022686  -0.013368   0.395020
    20  H   -0.000003   0.008753  -0.001047  -0.026224  -0.020516   0.427236
    21  H    0.000003  -0.012262   0.000934   0.047602  -0.151045   0.457664
    22  N    0.034928  -0.412777   0.056007   0.358969  -0.483600  -0.025320
    23  H    0.000760   0.000566  -0.004661  -0.036891   0.395936  -0.028147
    24  H    0.002185  -0.042987   0.003886   0.044544  -0.117662   0.019682
    25  H    0.000621  -0.004096   0.007367   0.016330  -0.077985   0.002227
    26  O    0.000065  -0.000693   0.002544   0.308501  -0.107898  -0.034016
    27  H    0.000043   0.003254  -0.000130  -0.004792  -0.002146   0.004318
    28  O   -0.008385   0.163391  -0.026914   0.466999  -0.154746  -0.022388
              19         20         21         22         23         24
     1  C   -0.000246   0.000508  -0.000108  -0.001864   0.002770  -0.002749
     2  C    0.001024  -0.000489  -0.000176  -0.041847  -0.001756   0.007789
     3  C    0.000044   0.000007  -0.000062  -0.000380   0.000450   0.002517
     4  H    0.000170  -0.000005  -0.000022  -0.002362   0.000057  -0.000026
     5  H   -0.000018   0.000000   0.000002   0.000666   0.000027   0.000313
     6  H   -0.000050  -0.000007   0.000008   0.000957  -0.000067  -0.000271
     7  N   -0.002476   0.000401   0.000419   0.117497   0.003482   0.007731
     8  H    0.000101   0.000034  -0.000022  -0.001804  -0.000268  -0.000629
     9  H   -0.002121   0.000295   0.000483   0.015431  -0.000376  -0.004399
    10  H   -0.000067   0.000060  -0.000031  -0.004696   0.000406   0.000551
    11  O   -0.000007   0.000001   0.000002   0.000210  -0.000035   0.000026
    12  H    0.000013   0.000005  -0.000003  -0.000719   0.000034  -0.000090
    13  O   -0.000141  -0.000003   0.000003   0.034928   0.000760   0.002185
    14  Cu   0.013807   0.008753  -0.012262  -0.412777   0.000566  -0.042987
    15  Cl  -0.000172  -0.001047   0.000934   0.056007  -0.004661   0.003886
    16  C   -0.022686  -0.026224   0.047602   0.358969  -0.036891   0.044544
    17  C   -0.013368  -0.020516  -0.151045  -0.483600   0.395936  -0.117662
    18  C    0.395020   0.427236   0.457664  -0.025320  -0.028147   0.019682
    19  H    0.524728  -0.033538  -0.031637  -0.012949   0.009067   0.003233
    20  H   -0.033538   0.521901  -0.022575  -0.021920  -0.008950  -0.005868
    21  H   -0.031637  -0.022575   0.510490   0.025340  -0.008369   0.001326
    22  N   -0.012949  -0.021920   0.025340   7.242123  -0.022699   0.351250
    23  H    0.009067  -0.008950  -0.008369  -0.022699   0.478319   0.007527
    24  H    0.003233  -0.005868   0.001326   0.351250   0.007527   0.352287
    25  H    0.003009  -0.000773  -0.000509   0.353771  -0.003256  -0.018882
    26  O   -0.006483   0.001995   0.007924   0.005269  -0.005812   0.002252
    27  H    0.000351  -0.000239  -0.000487   0.003587   0.000866   0.000158
    28  O   -0.000729   0.000283  -0.000980   0.008957  -0.004664  -0.000449
              25         26         27         28
     1  C   -0.003405  -0.003380  -0.000674   0.007973
     2  C    0.000630   0.001902  -0.000190  -0.024129
     3  C   -0.000367  -0.000081   0.000078   0.003175
     4  H   -0.000024  -0.000018  -0.000020  -0.000593
     5  H   -0.000060  -0.000008   0.000000   0.000084
     6  H    0.000248  -0.000005   0.000014   0.000169
     7  N   -0.004337  -0.000744   0.000076  -0.007299
     8  H    0.000213   0.000667   0.000023  -0.000385
     9  H    0.001352  -0.001188   0.000235   0.003219
    10  H   -0.001438   0.000395   0.000085   0.003394
    11  O   -0.000003  -0.000008   0.000063   0.000212
    12  H   -0.000042  -0.000037   0.000005  -0.000184
    13  O    0.000621   0.000065   0.000043  -0.008385
    14  Cu  -0.004096  -0.000693   0.003254   0.163391
    15  Cl   0.007367   0.002544  -0.000130  -0.026914
    16  C    0.016330   0.308501  -0.004792   0.466999
    17  C   -0.077985  -0.107898  -0.002146  -0.154746
    18  C    0.002227  -0.034016   0.004318  -0.022388
    19  H    0.003009  -0.006483   0.000351  -0.000729
    20  H   -0.000773   0.001995  -0.000239   0.000283
    21  H   -0.000509   0.007924  -0.000487  -0.000980
    22  N    0.353771   0.005269   0.003587   0.008957
    23  H   -0.003256  -0.005812   0.000866  -0.004664
    24  H   -0.018882   0.002252   0.000158  -0.000449
    25  H    0.329968  -0.000190   0.000219   0.003358
    26  O   -0.000190   8.156780   0.235317  -0.121386
    27  H    0.000219   0.235317   0.313982   0.000178
    28  O    0.003358  -0.121386   0.000178   8.142036
          Atomic-Atomic Spin Densities.
               1          2          3          4          5          6
     1  C   -0.056357   0.049099   0.000941   0.000365  -0.002801   0.001842
     2  C    0.049099  -0.038134  -0.000284   0.000203   0.001896  -0.001606
     3  C    0.000941  -0.000284  -0.001221   0.000037   0.000204  -0.000102
     4  H    0.000365   0.000203   0.000037   0.000147   0.000025   0.000013
     5  H   -0.002801   0.001896   0.000204   0.000025   0.000528   0.000214
     6  H    0.001842  -0.001606  -0.000102   0.000013   0.000214  -0.000352
     7  N   -0.020268   0.019146  -0.002443  -0.000645  -0.000415   0.000757
     8  H    0.003475  -0.003890   0.000346  -0.000016   0.000402  -0.000142
     9  H   -0.000356   0.000297  -0.000048   0.000084  -0.000088  -0.000012
    10  H    0.000362  -0.000449   0.000206   0.000109  -0.000021  -0.000022
    11  O   -0.003652  -0.001344   0.000458   0.000045   0.000083   0.000061
    12  H    0.002057  -0.000515  -0.000294  -0.000051  -0.000096  -0.000033
    13  O    0.009347  -0.011322  -0.000197   0.000096   0.000066  -0.000231
    14  Cu   0.015393  -0.012719   0.003256  -0.000099   0.000577  -0.000279
    15  Cl   0.001607  -0.002325   0.000463  -0.000055   0.000047   0.000005
    16  C    0.008999  -0.009883  -0.000348  -0.000059   0.000068  -0.000129
    17  C   -0.010117   0.010601   0.000128   0.000113  -0.000106   0.000161
    18  C    0.001933  -0.001817  -0.000025  -0.000026   0.000021  -0.000035
    19  H   -0.000170   0.000254   0.000003   0.000001  -0.000002   0.000004
    20  H   -0.000092   0.000094   0.000001   0.000000  -0.000001   0.000002
    21  H    0.000094  -0.000129   0.000002   0.000000   0.000000  -0.000001
    22  N    0.001027  -0.003283  -0.000108  -0.000008   0.000003  -0.000027
    23  H   -0.000499   0.000499  -0.000026   0.000002  -0.000003   0.000006
    24  H    0.002076  -0.002184  -0.000071  -0.000010   0.000027  -0.000069
    25  H    0.000563  -0.000306  -0.000022  -0.000011   0.000007  -0.000018
    26  O    0.000177  -0.000073   0.000009  -0.000001   0.000002  -0.000001
    27  H    0.000296  -0.000277  -0.000016  -0.000001   0.000002  -0.000003
    28  O    0.000572   0.001172   0.000113   0.000000   0.000017  -0.000003
               7          8          9         10         11         12
     1  C   -0.020268   0.003475  -0.000356   0.000362  -0.003652   0.002057
     2  C    0.019146  -0.003890   0.000297  -0.000449  -0.001344  -0.000515
     3  C   -0.002443   0.000346  -0.000048   0.000206   0.000458  -0.000294
     4  H   -0.000645  -0.000016   0.000084   0.000109   0.000045  -0.000051
     5  H   -0.000415   0.000402  -0.000088  -0.000021   0.000083  -0.000096
     6  H    0.000757  -0.000142  -0.000012  -0.000022   0.000061  -0.000033
     7  N    0.111558   0.001308  -0.001200  -0.002526  -0.000964   0.000153
     8  H    0.001308  -0.000766   0.000073  -0.000125   0.000323  -0.000237
     9  H   -0.001200   0.000073  -0.002566   0.000128  -0.000073   0.000041
    10  H   -0.002526  -0.000125   0.000128  -0.001784   0.000015   0.000026
    11  O   -0.000964   0.000323  -0.000073   0.000015   0.005290  -0.001163
    12  H    0.000153  -0.000237   0.000041   0.000026  -0.001163   0.001234
    13  O   -0.021141   0.000063  -0.000332   0.000083  -0.000125   0.000111
    14  Cu  -0.007403  -0.000473   0.001093   0.001453   0.000485  -0.000195
    15  Cl   0.008822  -0.000310   0.000390   0.000011  -0.000038  -0.000054
    16  C    0.001401  -0.000692   0.000068   0.000174  -0.000155  -0.000021
    17  C   -0.009845   0.001168  -0.000655   0.000113   0.000136   0.000022
    18  C    0.004910  -0.000288   0.000306  -0.000109  -0.000023   0.000001
    19  H   -0.000180   0.000021   0.000010  -0.000006   0.000001   0.000000
    20  H   -0.000112   0.000006  -0.000007   0.000004   0.000000   0.000000
    21  H    0.000049  -0.000010   0.000004   0.000003   0.000000   0.000000
    22  N   -0.028840   0.000197  -0.000350   0.000506   0.000030  -0.000025
    23  H   -0.000044   0.000029  -0.000022  -0.000019   0.000002   0.000001
    24  H    0.003939  -0.000213   0.000053  -0.000141  -0.000030   0.000005
    25  H    0.001491  -0.000047   0.000089  -0.000038  -0.000015   0.000003
    26  O    0.000308  -0.000046   0.000029  -0.000008  -0.000001   0.000000
    27  H    0.000140  -0.000030   0.000003   0.000001  -0.000007   0.000000
    28  O    0.004552  -0.000304   0.000175  -0.000165  -0.000063   0.000026
              13         14         15         16         17         18
     1  C    0.009347   0.015393   0.001607   0.008999  -0.010117   0.001933
     2  C   -0.011322  -0.012719  -0.002325  -0.009883   0.010601  -0.001817
     3  C   -0.000197   0.003256   0.000463  -0.000348   0.000128  -0.000025
     4  H    0.000096  -0.000099  -0.000055  -0.000059   0.000113  -0.000026
     5  H    0.000066   0.000577   0.000047   0.000068  -0.000106   0.000021
     6  H   -0.000231  -0.000279   0.000005  -0.000129   0.000161  -0.000035
     7  N   -0.021141  -0.007403   0.008822   0.001401  -0.009845   0.004910
     8  H    0.000063  -0.000473  -0.000310  -0.000692   0.001168  -0.000288
     9  H   -0.000332   0.001093   0.000390   0.000068  -0.000655   0.000306
    10  H    0.000083   0.001453   0.000011   0.000174   0.000113  -0.000109
    11  O   -0.000125   0.000485  -0.000038  -0.000155   0.000136  -0.000023
    12  H    0.000111  -0.000195  -0.000054  -0.000021   0.000022   0.000001
    13  O    0.084699  -0.023091  -0.006791  -0.003071   0.003754  -0.000941
    14  Cu  -0.023091   0.793532   0.005008   0.020705  -0.023125   0.002380
    15  Cl  -0.006791   0.005008   0.078986  -0.004921   0.003915   0.000836
    16  C   -0.003071   0.020705  -0.004921  -0.068109   0.080618  -0.013274
    17  C    0.003754  -0.023125   0.003915   0.080618  -0.085336   0.011857
    18  C   -0.000941   0.002380   0.000836  -0.013274   0.011857   0.000960
    19  H    0.000046  -0.000440  -0.000033   0.002166  -0.001870   0.000093
    20  H    0.000016  -0.000226  -0.000005   0.000805  -0.001292   0.000748
    21  H   -0.000014   0.000394  -0.000053  -0.003757   0.003428  -0.000142
    22  N    0.004248  -0.011076  -0.013673  -0.023329   0.021029  -0.004904
    23  H    0.000016  -0.001465   0.000930   0.005215  -0.007769   0.001893
    24  H   -0.000758   0.002046   0.000498  -0.005616   0.006184  -0.001129
    25  H   -0.000365   0.001682   0.000085  -0.001059   0.000900  -0.000321
    26  O   -0.000044  -0.000450  -0.000052   0.000572   0.000162  -0.000296
    27  H   -0.000100   0.000197   0.000016  -0.001769   0.001973  -0.000290
    28  O   -0.001424  -0.004443   0.000891   0.010694  -0.009955   0.001230
              19         20         21         22         23         24
     1  C   -0.000170  -0.000092   0.000094   0.001027  -0.000499   0.002076
     2  C    0.000254   0.000094  -0.000129  -0.003283   0.000499  -0.002184
     3  C    0.000003   0.000001   0.000002  -0.000108  -0.000026  -0.000071
     4  H    0.000001   0.000000   0.000000  -0.000008   0.000002  -0.000010
     5  H   -0.000002  -0.000001   0.000000   0.000003  -0.000003   0.000027
     6  H    0.000004   0.000002  -0.000001  -0.000027   0.000006  -0.000069
     7  N   -0.000180  -0.000112   0.000049  -0.028840  -0.000044   0.003939
     8  H    0.000021   0.000006  -0.000010   0.000197   0.000029  -0.000213
     9  H    0.000010  -0.000007   0.000004  -0.000350  -0.000022   0.000053
    10  H   -0.000006   0.000004   0.000003   0.000506  -0.000019  -0.000141
    11  O    0.000001   0.000000   0.000000   0.000030   0.000002  -0.000030
    12  H    0.000000   0.000000   0.000000  -0.000025   0.000001   0.000005
    13  O    0.000046   0.000016  -0.000014   0.004248   0.000016  -0.000758
    14  Cu  -0.000440  -0.000226   0.000394  -0.011076  -0.001465   0.002046
    15  Cl  -0.000033  -0.000005  -0.000053  -0.013673   0.000930   0.000498
    16  C    0.002166   0.000805  -0.003757  -0.023329   0.005215  -0.005616
    17  C   -0.001870  -0.001292   0.003428   0.021029  -0.007769   0.006184
    18  C    0.000093   0.000748  -0.000142  -0.004904   0.001893  -0.001129
    19  H   -0.000302  -0.000003   0.000185   0.000372  -0.000125   0.000260
    20  H   -0.000003  -0.000191   0.000114   0.000032  -0.000161   0.000205
    21  H    0.000185   0.000114   0.000756  -0.000280   0.000470  -0.000280
    22  N    0.000372   0.000032  -0.000280   0.150434   0.001744  -0.006059
    23  H   -0.000125  -0.000161   0.000470   0.001744  -0.000647   0.000428
    24  H    0.000260   0.000205  -0.000280  -0.006059   0.000428  -0.003019
    25  H   -0.000040   0.000099  -0.000015  -0.003720   0.000436   0.000308
    26  O   -0.000029   0.000025  -0.000097   0.000104   0.000033  -0.000024
    27  H    0.000064   0.000024  -0.000123  -0.000367   0.000124  -0.000098
    28  O   -0.000232  -0.000011   0.000175  -0.000766  -0.000272   0.000707
              25         26         27         28
     1  C    0.000563   0.000177   0.000296   0.000572
     2  C   -0.000306  -0.000073  -0.000277   0.001172
     3  C   -0.000022   0.000009  -0.000016   0.000113
     4  H   -0.000011  -0.000001  -0.000001   0.000000
     5  H    0.000007   0.000002   0.000002   0.000017
     6  H   -0.000018  -0.000001  -0.000003  -0.000003
     7  N    0.001491   0.000308   0.000140   0.004552
     8  H   -0.000047  -0.000046  -0.000030  -0.000304
     9  H    0.000089   0.000029   0.000003   0.000175
    10  H   -0.000038  -0.000008   0.000001  -0.000165
    11  O   -0.000015  -0.000001  -0.000007  -0.000063
    12  H    0.000003   0.000000   0.000000   0.000026
    13  O   -0.000365  -0.000044  -0.000100  -0.001424
    14  Cu   0.001682  -0.000450   0.000197  -0.004443
    15  Cl   0.000085  -0.000052   0.000016   0.000891
    16  C   -0.001059   0.000572  -0.001769   0.010694
    17  C    0.000900   0.000162   0.001973  -0.009955
    18  C   -0.000321  -0.000296  -0.000290   0.001230
    19  H   -0.000040  -0.000029   0.000064  -0.000232
    20  H    0.000099   0.000025   0.000024  -0.000011
    21  H   -0.000015  -0.000097  -0.000123   0.000175
    22  N   -0.003720   0.000104  -0.000367  -0.000766
    23  H    0.000436   0.000033   0.000124  -0.000272
    24  H    0.000308  -0.000024  -0.000098   0.000707
    25  H   -0.003082  -0.000015  -0.000005  -0.000009
    26  O   -0.000015  -0.000359   0.000030  -0.000012
    27  H   -0.000005   0.000030  -0.000160   0.000245
    28  O   -0.000009  -0.000012   0.000245  -0.003526
 Mulliken charges and spin densities:
               1          2
     1  C    0.653428   0.005914
     2  C   -0.069518  -0.007279
     3  C   -0.476194   0.000963
     4  H    0.198070   0.000258
     5  H    0.141572   0.000659
     6  H    0.198863   0.000002
     7  N   -0.501147   0.062509
     8  H    0.244619  -0.000177
     9  H    0.398197  -0.002865
    10  H    0.411359  -0.002217
    11  O   -0.393129  -0.000722
    12  H    0.440890   0.000997
    13  O   -0.488703   0.032598
    14  Cu   0.141197   0.762719
    15  Cl  -0.469030   0.074202
    16  C    0.760988  -0.004706
    17  C   -0.247834  -0.003805
    18  C   -0.516947   0.003548
    19  H    0.176119   0.000048
    20  H    0.180678   0.000077
    21  H    0.176093   0.000775
    22  N   -0.542026   0.082914
    23  H    0.225684   0.000777
    24  H    0.386754  -0.002964
    25  H    0.396052  -0.003425
    26  O   -0.441668  -0.000056
    27  H    0.445827  -0.000129
    28  O   -0.430196  -0.000615
 Sum of Mulliken charges =   1.00000   1.00000
 Mulliken charges and spin densities with hydrogens summed into heavy atoms:
               1          2
     1  C    0.653428   0.005914
     2  C    0.175101  -0.007456
     3  C    0.062310   0.001882
     7  N    0.308410   0.057427
    11  O    0.047762   0.000275
    13  O   -0.488703   0.032598
    14  Cu   0.141197   0.762719
    15  Cl  -0.469030   0.074202
    16  C    0.760988  -0.004706
    17  C   -0.022149  -0.003027
    18  C    0.015942   0.004447
    22  N    0.240780   0.076525
    26  O    0.004160  -0.000185
    28  O   -0.430196  -0.000615
 APT charges:
               1
     1  C    1.611144
     2  C    0.265528
     3  C    0.015580
     4  H    0.029497
     5  H    0.001074
     6  H    0.014864
     7  N   -0.704042
     8  H    0.036205
     9  H    0.247060
    10  H    0.246768
    11  O   -0.981445
    12  H    0.459703
    13  O   -1.183763
    14  Cu   1.806212
    15  Cl  -0.898553
    16  C    1.538749
    17  C    0.288904
    18  C    0.037674
    19  H   -0.000637
    20  H    0.007718
    21  H    0.021496
    22  N   -0.679832
    23  H    0.041715
    24  H    0.221261
    25  H    0.254477
    26  O   -0.958062
    27  H    0.419440
    28  O   -1.158734
 Sum of APT charges =   1.00000
 APT charges with hydrogens summed into heavy atoms:
               1
     1  C    1.611144
     2  C    0.301733
     3  C    0.061017
     7  N   -0.210214
    11  O   -0.521741
    13  O   -1.183763
    14  Cu   1.806212
    15  Cl  -0.898553
    16  C    1.538749
    17  C    0.330618
    18  C    0.066251
    22  N   -0.204094
    26  O   -0.538623
    28  O   -1.158734
 Electronic spatial extent (au):  <R**2>=           4026.8350
 Charge=              1.0000 electrons
 Dipole moment (field-independent basis, Debye):
    X=              4.1714    Y=            -15.0884    Z=             -5.5211  Tot=             16.5995
 Quadrupole moment (field-independent basis, Debye-Ang):
   XX=            -42.4129   YY=           -104.9942   ZZ=            -76.9167
   XY=             -7.6800   XZ=             -0.7993   YZ=             -1.7308
 Traceless Quadrupole moment (field-independent basis, Debye-Ang):
   XX=             32.3617   YY=            -30.2196   ZZ=             -2.1421
   XY=             -7.6800   XZ=             -0.7993   YZ=             -1.7308
 Octapole moment (field-independent basis, Debye-Ang**2):
  XXX=            107.3682  YYY=            -78.4813  ZZZ=             -3.9102  XYY=             21.5807
  XXY=            -65.3257  XXZ=             -4.3317  XZZ=            -15.0959  YZZ=            -25.0472
  YYZ=             -3.5798  XYZ=             -0.6244
 Hexadecapole moment (field-independent basis, Debye-Ang**3):
 XXXX=          -2554.4291 YYYY=          -1239.4270 ZZZZ=           -490.8006 XXXY=           -161.2100
 XXXZ=            103.8447 YYYX=             29.5939 YYYZ=              1.6035 ZZZX=            -65.5395
 ZZZY=            -53.9693 XXYY=           -692.3317 XXZZ=           -545.3604 YYZZ=           -259.4291
 XXYZ=            -45.2413 YYXZ=            -21.3370 ZZXY=             14.5164
 N-N= 1.566147229059D+03 E-N=-9.639608461620D+03  KE= 2.739168888432D+03
  Exact polarizability: 174.790  -7.439 153.083   5.032   2.093 139.805
 Approx polarizability: 147.531  -6.104 135.736   3.708   0.227 126.696
                          Isotropic Fermi Contact Couplings
        Atom                 a.u.       MegaHertz       Gauss      10(-4) cm-1
     1  C(13)             -0.00208      -2.34232      -0.83580      -0.78131
     2  C(13)             -0.00190      -2.13091      -0.76036      -0.71079
     3  C(13)              0.00087       0.98181       0.35033       0.32750
     4  H(1)               0.00018       0.79007       0.28192       0.26354
     5  H(1)               0.00040       1.79304       0.63980       0.59810
     6  H(1)              -0.00003      -0.11315      -0.04037      -0.03774
     7  N(14)              0.06307      20.37817       7.27144       6.79743
     8  H(1)              -0.00006      -0.27552      -0.09831      -0.09190
     9  H(1)              -0.00132      -5.87804      -2.09743      -1.96070
    10  H(1)              -0.00098      -4.37390      -1.56072      -1.45898
    11  O(17)              0.00537      -3.25314      -1.16080      -1.08513
    12  H(1)               0.00048       2.14083       0.76390       0.71410
    13  O(17)              0.07116     -43.13469     -15.39153     -14.38819
    14  Cu(63)            -0.02883     -34.20024     -12.20349     -11.40797
    15  Cl(35)             0.04298      18.84302       6.72366       6.28535
    16  C(13)              0.00095       1.07261       0.38273       0.35778
    17  C(13)             -0.00227      -2.54805      -0.90921      -0.84994
    18  C(13)              0.00237       2.66037       0.94928       0.88740
    19  H(1)              -0.00003      -0.12033      -0.04294      -0.04014
    20  H(1)               0.00003       0.13001       0.04639       0.04337
    21  H(1)               0.00047       2.10836       0.75232       0.70327
    22  N(14)              0.08472      27.37288       9.76733       9.13061
    23  H(1)               0.00005       0.20997       0.07492       0.07004
    24  H(1)              -0.00118      -5.26352      -1.87815      -1.75572
    25  H(1)              -0.00161      -7.21385      -2.57408      -2.40628
    26  O(17)             -0.00012       0.07056       0.02518       0.02354
    27  H(1)               0.00001       0.04623       0.01649       0.01542
    28  O(17)             -0.00227       1.37908       0.49209       0.46001
 --------------------------------------------------------
       Center         ----  Spin Dipole Couplings  ----
                      3XX-RR        3YY-RR        3ZZ-RR
 --------------------------------------------------------
     1   Atom        0.007551      0.000840     -0.008391
     2   Atom        0.005992     -0.000960     -0.005031
     3   Atom        0.004393     -0.001522     -0.002871
     4   Atom        0.000978      0.000346     -0.001324
     5   Atom        0.001590     -0.000531     -0.001059
     6   Atom        0.002796     -0.001407     -0.001389
     7   Atom        0.017132      0.024930     -0.042061
     8   Atom        0.000152      0.001878     -0.002029
     9   Atom       -0.005676      0.015852     -0.010176
    10   Atom       -0.002431     -0.004796      0.007226
    11   Atom        0.007175     -0.003202     -0.003973
    12   Atom        0.002062     -0.001161     -0.000902
    13   Atom        0.073833     -0.085202      0.011369
    14   Atom        1.617257      0.524044     -2.141301
    15   Atom       -0.171068      0.378486     -0.207419
    16   Atom        0.002521     -0.002896      0.000375
    17   Atom        0.009929     -0.004961     -0.004968
    18   Atom        0.004202     -0.000707     -0.003495
    19   Atom        0.001073      0.000779     -0.001852
    20   Atom        0.002571     -0.001456     -0.001115
    21   Atom        0.001839     -0.000801     -0.001038
    22   Atom        0.097819     -0.060068     -0.037751
    23   Atom        0.007802     -0.004005     -0.003797
    24   Atom       -0.001503      0.004708     -0.003206
    25   Atom        0.003586     -0.006221      0.002635
    26   Atom        0.000894     -0.001063      0.000169
    27   Atom       -0.000021     -0.000596      0.000617
    28   Atom       -0.002231     -0.002589      0.004820
 --------------------------------------------------------
                        XY            XZ            YZ
 --------------------------------------------------------
     1   Atom       -0.007849      0.007921      0.005480
     2   Atom       -0.005937      0.003410      0.000923
     3   Atom       -0.002317     -0.000596      0.000536
     4   Atom       -0.002260     -0.000844      0.000954
     5   Atom       -0.001458      0.000227     -0.000084
     6   Atom       -0.001164     -0.001490      0.000365
     7   Atom       -0.091517     -0.051672      0.054596
     8   Atom       -0.004798      0.002282     -0.002492
     9   Atom       -0.001869     -0.001867      0.008118
    10   Atom       -0.006982     -0.012236      0.004026
    11   Atom       -0.004429      0.007036      0.001061
    12   Atom       -0.000907      0.001508     -0.000181
    13   Atom        0.043651      0.121020      0.023474
    14   Atom       -0.503564      2.055798      2.143827
    15   Atom       -0.148775     -0.007726      0.028014
    16   Atom        0.004867     -0.004901     -0.004147
    17   Atom        0.005117     -0.002833     -0.000785
    18   Atom        0.004584      0.000382      0.000080
    19   Atom        0.002505      0.000345      0.000367
    20   Atom        0.001293      0.001458      0.000343
    21   Atom        0.001215     -0.000508     -0.000051
    22   Atom        0.072096      0.098367      0.037908
    23   Atom       -0.000583     -0.001999      0.000674
    24   Atom        0.005429      0.007468      0.014587
    25   Atom       -0.002165      0.016352     -0.006902
    26   Atom        0.001604     -0.001901     -0.001323
    27   Atom        0.001098     -0.001693     -0.001311
    28   Atom        0.006696     -0.009025     -0.010184
 --------------------------------------------------------


 ---------------------------------------------------------------------------------
              Anisotropic Spin Dipole Couplings in Principal Axis System
 ---------------------------------------------------------------------------------

       Atom             a.u.   MegaHertz   Gauss  10(-4) cm-1        Axes

              Baa    -0.0158    -2.121    -0.757    -0.708 -0.4194 -0.4561  0.7849
     1 C(13)  Bbb     0.0023     0.313     0.112     0.104  0.2633  0.7663  0.5860
              Bcc     0.0135     1.808     0.645     0.603  0.8688 -0.4524  0.2013
 
              Baa    -0.0074    -0.998    -0.356    -0.333 -0.4111 -0.4870  0.7706
     2 C(13)  Bbb    -0.0024    -0.321    -0.115    -0.107  0.2743  0.7401  0.6140
              Bcc     0.0098     1.319     0.471     0.440  0.8693 -0.4638  0.1707
 
              Baa    -0.0031    -0.412    -0.147    -0.137 -0.0479 -0.3906  0.9193
     3 C(13)  Bbb    -0.0022    -0.294    -0.105    -0.098  0.3373  0.8600  0.3829
              Bcc     0.0053     0.706     0.252     0.235  0.9402 -0.3284 -0.0905
 
              Baa    -0.0018    -0.964    -0.344    -0.322 -0.2805 -0.6194  0.7333
     4 H(1)   Bbb    -0.0015    -0.791    -0.282    -0.264  0.6328  0.4552  0.6265
              Bcc     0.0033     1.755     0.626     0.586  0.7218 -0.6397 -0.2643
 
              Baa    -0.0013    -0.681    -0.243    -0.227  0.4576  0.8787 -0.1362
     5 H(1)   Bbb    -0.0011    -0.572    -0.204    -0.191 -0.0002  0.1533  0.9882
              Bcc     0.0023     1.253     0.447     0.418  0.8892 -0.4521  0.0704
 
              Baa    -0.0019    -0.995    -0.355    -0.332  0.3138  0.0427  0.9485
     6 H(1)   Bbb    -0.0017    -0.910    -0.325    -0.304  0.2132  0.9703 -0.1142
              Bcc     0.0036     1.905     0.680     0.636  0.9252 -0.2381 -0.2954
 
              Baa    -0.0727    -2.802    -1.000    -0.935  0.1083 -0.4061  0.9074
     7 N(14)  Bbb    -0.0705    -2.718    -0.970    -0.907  0.7603  0.6219  0.1876
              Bcc     0.1431     5.521     1.970     1.841 -0.6405  0.6696  0.3761
 
              Baa    -0.0039    -2.078    -0.741    -0.693  0.7945  0.5692 -0.2117
     8 H(1)   Bbb    -0.0032    -1.729    -0.617    -0.577 -0.0450  0.4029  0.9141
              Bcc     0.0071     3.806     1.358     1.270 -0.6056  0.7168 -0.3457
 
              Baa    -0.0127    -6.796    -2.425    -2.267  0.1827 -0.2575  0.9489
     9 H(1)   Bbb    -0.0057    -3.020    -1.078    -1.007  0.9785  0.1416 -0.1500
              Bcc     0.0184     9.817     3.503     3.274 -0.0958  0.9559  0.2778
 
              Baa    -0.0128    -6.813    -2.431    -2.273  0.7825  0.4936  0.3795
    10 H(1)   Bbb    -0.0051    -2.746    -0.980    -0.916 -0.2599  0.8128 -0.5214
              Bcc     0.0179     9.559     3.411     3.188 -0.5658  0.3094  0.7643
 
              Baa    -0.0090     0.650     0.232     0.217 -0.4573 -0.4865  0.7444
    11 O(17)  Bbb    -0.0025     0.178     0.064     0.059 -0.0102  0.8399  0.5427
              Bcc     0.0115    -0.829    -0.296    -0.276  0.8892 -0.2406  0.3891
 
              Baa    -0.0016    -0.879    -0.314    -0.293 -0.4276 -0.5227  0.7375
    12 H(1)   Bbb    -0.0012    -0.667    -0.238    -0.222 -0.0318  0.8241  0.5656
              Bcc     0.0029     1.546     0.552     0.516  0.9034 -0.2184  0.3690
 
              Baa    -0.0984     7.118     2.540     2.374 -0.4029  0.8786  0.2564
    13 O(17)  Bbb    -0.0784     5.669     2.023     1.891 -0.4778 -0.4408  0.7599
              Bcc     0.1767   -12.787    -4.563    -4.265  0.7806  0.1836  0.5974
 
              Baa    -4.0724  -576.583  -205.739  -192.327 -0.3404 -0.4278  0.8373
    14 Cu(63) Bbb     1.4239   201.596    71.935    67.245 -0.4541  0.8546  0.2520
              Bcc     2.6486   374.987   133.805   125.082  0.8234  0.2944  0.4852
 
              Baa    -0.2094   -10.958    -3.910    -3.655  0.6906  0.1410  0.7094
    15 Cl(35) Bbb    -0.2082   -10.894    -3.887    -3.634 -0.6804 -0.2061  0.7033
              Bcc     0.4175    21.852     7.797     7.289 -0.2454  0.9683  0.0464
 
              Baa    -0.0061    -0.825    -0.294    -0.275 -0.3127  0.8903  0.3311
    16 C(13)  Bbb    -0.0036    -0.478    -0.170    -0.159  0.6518 -0.0524  0.7566
              Bcc     0.0097     1.303     0.465     0.435  0.6909  0.4524 -0.5639
 
              Baa    -0.0066    -0.880    -0.314    -0.294 -0.3081  0.9479 -0.0807
    17 C(13)  Bbb    -0.0055    -0.734    -0.262    -0.245  0.1380  0.1285  0.9821
              Bcc     0.0120     1.614     0.576     0.538  0.9413  0.2914 -0.1704
 
              Baa    -0.0036    -0.484    -0.173    -0.162 -0.3453  0.5238  0.7787
    18 C(13)  Bbb    -0.0033    -0.450    -0.160    -0.150 -0.3811  0.6800 -0.6264
              Bcc     0.0070     0.934     0.333     0.312  0.8576  0.5131  0.0352
 
              Baa    -0.0019    -1.015    -0.362    -0.339 -0.0031 -0.1328  0.9911
    19 H(1)   Bbb    -0.0016    -0.843    -0.301    -0.281 -0.6898  0.7178  0.0940
              Bcc     0.0035     1.858     0.663     0.620  0.7240  0.6834  0.0938
 
              Baa    -0.0019    -0.992    -0.354    -0.331 -0.3525  0.8934  0.2786
    20 H(1)   Bbb    -0.0016    -0.844    -0.301    -0.282 -0.2055 -0.3643  0.9083
              Bcc     0.0034     1.836     0.655     0.613  0.9130  0.2629  0.3120
 
              Baa    -0.0014    -0.721    -0.257    -0.240 -0.3777  0.7890 -0.4846
    21 H(1)   Bbb    -0.0010    -0.551    -0.197    -0.184 -0.0594  0.5017  0.8630
              Bcc     0.0024     1.272     0.454     0.424  0.9240  0.3547 -0.1426
 
              Baa    -0.0894    -3.449    -1.231    -1.150 -0.4594 -0.0185  0.8880
    22 N(14)  Bbb    -0.0880    -3.394    -1.211    -1.132 -0.2962  0.9457 -0.1335
              Bcc     0.1774     6.843     2.442     2.283  0.8374  0.3244  0.4399
 
              Baa    -0.0047    -2.485    -0.887    -0.829  0.0853 -0.6784  0.7297
    23 H(1)   Bbb    -0.0035    -1.877    -0.670    -0.626  0.1548  0.7325  0.6629
              Bcc     0.0082     4.362     1.556     1.455  0.9843 -0.0564 -0.1675
 
              Baa    -0.0150    -8.001    -2.855    -2.669 -0.2332 -0.5363  0.8112
    24 H(1)   Bbb    -0.0046    -2.462    -0.879    -0.821  0.8910 -0.4521 -0.0427
              Bcc     0.0196    10.463     3.734     3.490  0.3896  0.7128  0.5832
 
              Baa    -0.0148    -7.918    -2.825    -2.641 -0.5748  0.4186  0.7031
    25 H(1)   Bbb    -0.0061    -3.274    -1.168    -1.092  0.4528  0.8784 -0.1529
              Bcc     0.0210    11.192     3.994     3.733  0.6817 -0.2305  0.6944
 
              Baa    -0.0020     0.147     0.052     0.049 -0.3266  0.9075  0.2640
    26 O(17)  Bbb    -0.0014     0.102     0.036     0.034  0.6357  0.0042  0.7719
              Bcc     0.0034    -0.248    -0.089    -0.083  0.6994  0.4200 -0.5783
 
              Baa    -0.0014    -0.771    -0.275    -0.257 -0.5532  0.8298  0.0733
    27 H(1)   Bbb    -0.0014    -0.759    -0.271    -0.253  0.6047  0.3394  0.7205
              Bcc     0.0029     1.529     0.546     0.510 -0.5730 -0.4429  0.6895
 
              Baa    -0.0098     0.707     0.252     0.236 -0.1738  0.8548  0.4890
    28 O(17)  Bbb    -0.0084     0.606     0.216     0.202  0.8583 -0.1120  0.5008
              Bcc     0.0181    -1.313    -0.469    -0.438 -0.4828 -0.5067  0.7142
 

 ---------------------------------------------------------------------------------

 No NMR shielding tensors so no spin-rotation constants.
 Leave Link  601 at Fri Jul  2 21:13:13 2021, MaxMem=  4294967296 cpu:        18.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l716.exe)
 Rotating derivatives to standard orientation.
 Dipole        = 1.64114565D+00-5.93625220D+00-2.17218068D+00
 Polarizability= 1.74790468D+02-7.43925151D+00 1.53083009D+02
                 5.03186929D+00 2.09302612D+00 1.39804544D+02
 Full mass-weighted force constant matrix:
 Low frequencies ---   -5.3021    0.0053    0.0055    0.0081    9.1763   20.8361
 Low frequencies ---   37.6503   53.1035   58.5800
 Diagonal vibrational polarizability:
      181.2746372     128.4614430     162.9163009
 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering
 activities (A**4/AMU), depolarization ratios for plane and unpolarized
 incident light, reduced masses (AMU), force constants (mDyne/A),
 and normal coordinates:
                      1                      2                      3
                      A                      A                      A
 Frequencies --     37.1099                53.0243                58.0066
 Red. masses --      6.4538                 5.8599                 5.0120
 Frc consts  --      0.0052                 0.0097                 0.0099
 IR Inten    --      7.5563                 2.0243                 6.4209
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.07   0.02  -0.04    -0.01   0.01  -0.03     0.05   0.03  -0.06
     2   6     0.10   0.02  -0.05    -0.08  -0.04   0.05    -0.04  -0.02   0.04
     3   6     0.08   0.12  -0.14    -0.07  -0.24   0.17    -0.11  -0.13  -0.02
     4   1     0.09   0.11  -0.14    -0.13  -0.27   0.23    -0.19  -0.17   0.07
     5   1     0.13   0.16  -0.19    -0.15  -0.28   0.25    -0.07  -0.11  -0.07
     6   1    -0.02   0.15  -0.14     0.07  -0.33   0.13    -0.13  -0.20  -0.11
     7   7     0.03  -0.04   0.03     0.00   0.04  -0.05    -0.10  -0.05   0.11
     8   1     0.20   0.00  -0.04    -0.23   0.04   0.08    -0.02   0.04   0.11
     9   1     0.05  -0.06   0.10    -0.02   0.06  -0.13    -0.13  -0.04   0.20
    10   1    -0.04  -0.07  -0.01     0.10   0.07  -0.01    -0.15  -0.13   0.06
    11   8     0.10   0.07  -0.09    -0.03  -0.03   0.00     0.12   0.06  -0.17
    12   1     0.14   0.11  -0.14    -0.09  -0.09   0.08     0.10   0.04  -0.17
    13   8     0.02  -0.03   0.02     0.06   0.08  -0.12     0.06   0.04  -0.03
    14  29     0.02  -0.07   0.04     0.02   0.05  -0.08    -0.01   0.04   0.08
    15  17    -0.05  -0.10   0.13    -0.13  -0.04   0.19     0.06   0.07   0.00
    16   6    -0.11   0.12  -0.01     0.07   0.04  -0.02    -0.05  -0.02  -0.01
    17   6    -0.01   0.01  -0.09     0.04  -0.03  -0.03    -0.02  -0.07  -0.05
    18   6     0.03  -0.04  -0.09     0.10  -0.13   0.00     0.12  -0.19  -0.13
    19   1     0.04  -0.06   0.04     0.18  -0.10   0.03     0.26  -0.13  -0.14
    20   1     0.10  -0.13  -0.15     0.06  -0.19   0.00     0.12  -0.21  -0.14
    21   1    -0.02   0.03  -0.14     0.11  -0.17   0.01     0.09  -0.31  -0.18
    22   7     0.06  -0.08  -0.03     0.01   0.01  -0.05     0.01   0.05   0.02
    23   1    -0.03   0.03  -0.21    -0.03  -0.06  -0.06    -0.15  -0.12  -0.06
    24   1     0.07  -0.11   0.03     0.03   0.02  -0.06     0.06   0.09  -0.04
    25   1     0.11  -0.12  -0.10    -0.03   0.01  -0.04     0.01   0.09   0.05
    26   8    -0.20   0.33   0.01     0.07   0.14   0.04    -0.06  -0.13  -0.08
    27   1    -0.25   0.38   0.06     0.09   0.17   0.04    -0.09  -0.09  -0.05
    28   8    -0.11   0.02   0.02     0.08   0.00  -0.06    -0.09   0.12   0.07
                      4                      5                      6
                      A                      A                      A
 Frequencies --     60.9007               102.3682               112.5208
 Red. masses --      4.3242                 7.9013                 4.0881
 Frc consts  --      0.0094                 0.0488                 0.0305
 IR Inten    --      2.5500                 5.2783                 6.6492
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.06   0.08  -0.05    -0.01   0.06  -0.01    -0.04   0.03   0.00
     2   6     0.03   0.01   0.08    -0.02   0.05   0.01     0.00  -0.02   0.06
     3   6     0.00  -0.10   0.09     0.01  -0.09   0.12    -0.03   0.14  -0.06
     4   1    -0.03  -0.16   0.20    -0.02  -0.09   0.14     0.04   0.08   0.01
     5   1     0.01  -0.04   0.10    -0.07  -0.15   0.20     0.09   0.31  -0.14
     6   1     0.00  -0.18   0.00     0.14  -0.15   0.12    -0.23   0.16  -0.13
     7   7     0.01  -0.06   0.08     0.05   0.10  -0.08    -0.11  -0.18   0.16
     8   1     0.02   0.08   0.16    -0.14   0.09   0.02     0.17  -0.03   0.10
     9   1     0.01  -0.07   0.15     0.11   0.09  -0.23    -0.15  -0.20   0.42
    10   1     0.00  -0.12   0.06     0.13   0.23  -0.02    -0.21  -0.41   0.06
    11   8     0.09   0.16  -0.11     0.05   0.16  -0.13    -0.10   0.03   0.09
    12   1     0.08   0.16  -0.05     0.11   0.21  -0.20    -0.13   0.00   0.21
    13   8     0.05   0.08  -0.08    -0.09  -0.03   0.10     0.01   0.08  -0.14
    14  29     0.02  -0.02   0.00    -0.04  -0.01   0.03     0.00   0.00  -0.06
    15  17    -0.06  -0.06   0.04     0.15   0.07  -0.03     0.10   0.02   0.08
    16   6    -0.01  -0.05  -0.03    -0.03  -0.11  -0.02     0.01  -0.04  -0.01
    17   6     0.01   0.08   0.01    -0.05  -0.03   0.02    -0.01  -0.01   0.01
    18   6    -0.14   0.27  -0.01     0.01  -0.08  -0.02     0.01  -0.03   0.00
    19   1    -0.30   0.21  -0.05     0.09  -0.03  -0.12     0.05  -0.01  -0.04
    20   1    -0.09   0.36   0.01    -0.05  -0.04   0.02    -0.02  -0.02   0.02
    21   1    -0.14   0.37   0.00     0.03  -0.21  -0.01     0.03  -0.09   0.01
    22   7     0.02  -0.02   0.00    -0.06   0.07   0.03    -0.03   0.04  -0.01
    23   1     0.15   0.13   0.07    -0.11  -0.07   0.08    -0.04  -0.03   0.03
    24   1    -0.02  -0.05   0.04    -0.05   0.11  -0.04    -0.02   0.05  -0.03
    25   1     0.05  -0.03  -0.03    -0.08   0.12   0.08    -0.06   0.05   0.01
    26   8    -0.02  -0.12  -0.07    -0.07   0.18   0.10     0.01   0.03   0.02
    27   1    -0.03  -0.19  -0.09    -0.04   0.08   0.06     0.03   0.00   0.01
    28   8    -0.01  -0.09  -0.01     0.03  -0.42  -0.16     0.03  -0.12  -0.06
                      7                      8                      9
                      A                      A                      A
 Frequencies --    123.7771               145.7538               171.1482
 Red. masses --      9.0883                 7.3254                 3.6698
 Frc consts  --      0.0820                 0.0917                 0.0633
 IR Inten    --      6.5354                 0.5136                 9.8702
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.04   0.05  -0.03    -0.08  -0.03   0.06     0.00   0.00   0.05
     2   6     0.04   0.04  -0.02    -0.03  -0.04   0.06    -0.05   0.02   0.03
     3   6     0.12  -0.01   0.15    -0.04   0.01   0.01    -0.10   0.00  -0.04
     4   1     0.18  -0.01   0.13    -0.02  -0.02   0.05    -0.16   0.02  -0.05
     5   1     0.02  -0.03   0.26     0.01   0.07  -0.03    -0.07  -0.05  -0.09
     6   1     0.24  -0.02   0.18    -0.12   0.00  -0.03    -0.11   0.00  -0.04
     7   7     0.12   0.05  -0.14    -0.07  -0.13   0.09    -0.06   0.05   0.05
     8   1    -0.06   0.06  -0.03     0.05  -0.04   0.08    -0.04   0.02   0.02
     9   1     0.20   0.02  -0.30    -0.10  -0.13   0.23    -0.10   0.07   0.12
    10   1     0.21   0.18  -0.08    -0.11  -0.26   0.04    -0.06  -0.02   0.03
    11   8    -0.06   0.15  -0.02     0.03   0.14  -0.14     0.06  -0.01  -0.03
    12   1    -0.01   0.19   0.01     0.14   0.24  -0.26     0.07   0.00  -0.12
    13   8    -0.10  -0.01  -0.05    -0.21  -0.18   0.25    -0.03  -0.03   0.16
    14  29    -0.05  -0.09  -0.09    -0.04  -0.05   0.00     0.02   0.08  -0.07
    15  17     0.25   0.00   0.17    -0.03  -0.01   0.04     0.05   0.02   0.04
    16   6    -0.07   0.06   0.02     0.15   0.09  -0.09     0.00  -0.04  -0.01
    17   6    -0.09  -0.02   0.00     0.06   0.07  -0.06     0.04  -0.08  -0.04
    18   6    -0.10  -0.05   0.07     0.05   0.04   0.02    -0.08  -0.01   0.06
    19   1    -0.11  -0.07   0.15     0.08   0.06  -0.04    -0.25  -0.12   0.31
    20   1    -0.10  -0.13   0.04    -0.05   0.04   0.06     0.06  -0.13  -0.05
    21   1    -0.10   0.01   0.08     0.12  -0.01   0.08    -0.15   0.30   0.02
    22   7    -0.10  -0.05  -0.02    -0.01   0.10  -0.13     0.06  -0.23  -0.04
    23   1    -0.10  -0.01  -0.04     0.04   0.06  -0.03     0.14  -0.02  -0.11
    24   1    -0.11  -0.07   0.00    -0.04   0.13  -0.19     0.14  -0.34   0.16
    25   1    -0.11  -0.08  -0.05    -0.01   0.16  -0.06     0.02  -0.42  -0.22
    26   8    -0.01  -0.13  -0.03     0.23   0.04  -0.04    -0.03  -0.01  -0.02
    27   1     0.00  -0.05  -0.01     0.30   0.07  -0.06    -0.05   0.02   0.00
    28   8    -0.10   0.29   0.07     0.15   0.14  -0.13    -0.01  -0.04   0.01
                     10                     11                     12
                      A                      A                      A
 Frequencies --    189.5594               198.0898               223.9056
 Red. masses --      6.9675                 5.6615                 3.6184
 Frc consts  --      0.1475                 0.1309                 0.1069
 IR Inten    --     28.0772                 8.1734                 9.9116
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.01   0.06  -0.04     0.15   0.00   0.08     0.03  -0.08  -0.03
     2   6    -0.05   0.05  -0.01     0.08   0.01   0.08     0.10  -0.09  -0.01
     3   6    -0.08  -0.01  -0.04     0.04   0.03   0.00     0.17  -0.02   0.04
     4   1    -0.13  -0.01  -0.01    -0.01   0.09  -0.07     0.26  -0.02   0.02
     5   1    -0.06  -0.01  -0.06     0.05  -0.07  -0.04     0.14   0.01   0.10
     6   1    -0.08  -0.03  -0.06     0.06   0.07   0.07     0.18   0.01   0.08
     7   7    -0.04   0.09   0.00     0.04   0.04   0.12     0.08  -0.13   0.01
     8   1    -0.07   0.06  -0.01     0.10   0.00   0.06     0.14  -0.10  -0.01
     9   1     0.03   0.07  -0.12     0.02   0.05   0.13     0.08  -0.14   0.05
    10   1    -0.04   0.23   0.04     0.03   0.01   0.10     0.05  -0.15  -0.01
    11   8    -0.04  -0.05   0.07     0.20  -0.07   0.05     0.01  -0.02  -0.03
    12   1    -0.11  -0.12   0.13     0.14  -0.12   0.02     0.04   0.00   0.01
    13   8     0.10   0.15  -0.14     0.18   0.02   0.09     0.00  -0.10  -0.07
    14  29    -0.09  -0.06   0.16     0.00   0.02  -0.03    -0.04   0.03   0.02
    15  17     0.07   0.01   0.00    -0.01  -0.06  -0.02    -0.07   0.16   0.02
    16   6     0.08   0.02  -0.12    -0.07   0.02  -0.08    -0.02   0.00  -0.02
    17   6     0.03  -0.04  -0.12    -0.19  -0.01  -0.03    -0.02   0.00  -0.01
    18   6    -0.09   0.01   0.03    -0.18  -0.11   0.08    -0.03  -0.03   0.05
    19   1    -0.25  -0.09   0.24    -0.09  -0.05  -0.03    -0.14  -0.16   0.48
    20   1     0.00  -0.11  -0.06    -0.38  -0.11   0.17     0.22  -0.30  -0.17
    21   1    -0.12   0.30   0.03    -0.05  -0.23   0.21    -0.19   0.33  -0.09
    22   7     0.05  -0.17  -0.12    -0.22   0.07  -0.05     0.00  -0.02   0.00
    23   1     0.12   0.01  -0.17    -0.26  -0.05   0.00    -0.02   0.01  -0.05
    24   1     0.11  -0.23   0.00    -0.23   0.11  -0.13     0.06  -0.05   0.07
    25   1     0.08  -0.26  -0.23    -0.22   0.14   0.01    -0.02  -0.08  -0.06
    26   8     0.15   0.07  -0.05     0.04  -0.01   0.02     0.00  -0.01  -0.02
    27   1     0.20   0.12  -0.06     0.15   0.00  -0.03     0.01  -0.05  -0.03
    28   8     0.09   0.05  -0.17    -0.05   0.05  -0.20    -0.01  -0.03  -0.05
                     13                     14                     15
                      A                      A                      A
 Frequencies --    234.1453               234.8055               286.1631
 Red. masses --      1.2700                 1.4572                 6.9820
 Frc consts  --      0.0410                 0.0473                 0.3369
 IR Inten    --      4.3070                 2.0511                62.7163
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.02  -0.02   0.00    -0.02   0.01   0.01    -0.10  -0.01  -0.06
     2   6    -0.03  -0.03   0.02    -0.04   0.01   0.01    -0.05  -0.02  -0.06
     3   6     0.02   0.06   0.05    -0.03   0.03   0.02    -0.01  -0.01   0.00
     4   1    -0.05   0.37  -0.38    -0.08   0.16  -0.16    -0.02   0.04  -0.09
     5   1    -0.16  -0.41   0.10    -0.10  -0.16   0.02    -0.08  -0.11   0.05
     6   1     0.30   0.29   0.46     0.08   0.12   0.17     0.08   0.02   0.09
     7   7    -0.02  -0.02   0.02    -0.03   0.02   0.00    -0.04  -0.06  -0.08
     8   1    -0.02  -0.05   0.00    -0.05   0.00   0.00    -0.05  -0.01  -0.05
     9   1    -0.03  -0.02   0.02    -0.03   0.02  -0.01    -0.10  -0.04   0.01
    10   1    -0.02  -0.03   0.02    -0.02   0.02   0.01    -0.06  -0.13  -0.11
    11   8     0.02  -0.01  -0.06     0.00   0.00  -0.02    -0.16   0.08  -0.04
    12   1    -0.02  -0.05  -0.03    -0.02  -0.01  -0.01    -0.09   0.14   0.01
    13   8     0.01   0.01  -0.03     0.00   0.03   0.00    -0.12  -0.02  -0.04
    14  29    -0.01   0.00   0.00     0.02  -0.01   0.00     0.22   0.03   0.10
    15  17     0.00   0.01   0.00     0.01  -0.05  -0.01    -0.02   0.02   0.00
    16   6     0.01  -0.01   0.00     0.00   0.02   0.00    -0.06   0.02  -0.08
    17   6     0.01  -0.02   0.00     0.00   0.05   0.01    -0.08  -0.02  -0.06
    18   6     0.00   0.02  -0.03     0.04  -0.03   0.06    -0.15  -0.10   0.16
    19   1     0.02   0.06  -0.20    -0.02  -0.15   0.55    -0.11  -0.06   0.01
    20   1    -0.10   0.13   0.06     0.35  -0.34  -0.21    -0.49  -0.10   0.31
    21   1     0.07  -0.11   0.03    -0.17   0.34  -0.14     0.10  -0.21   0.43
    22   7     0.02  -0.03   0.00    -0.02   0.08   0.00    -0.02  -0.03  -0.01
    23   1     0.03  -0.01   0.00    -0.04   0.04   0.00    -0.09  -0.02  -0.10
    24   1     0.03  -0.04   0.02    -0.06   0.11  -0.06     0.00  -0.04   0.00
    25   1     0.01  -0.05  -0.02    -0.01   0.14   0.06     0.02  -0.04  -0.03
    26   8     0.01   0.01   0.01    -0.01  -0.02  -0.04    -0.02  -0.01  -0.05
    27   1     0.00   0.03   0.02    -0.02  -0.09  -0.06     0.01  -0.01  -0.07
    28   8     0.01   0.01   0.01     0.00  -0.03   0.00    -0.05   0.02  -0.12
                     16                     17                     18
                      A                      A                      A
 Frequencies --    295.3287               297.5720               316.0172
 Red. masses --      3.0318                 2.4683                11.2455
 Frc consts  --      0.1558                 0.1288                 0.6617
 IR Inten    --      2.9932                16.6629                70.1532
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.03   0.01   0.01    -0.05  -0.04  -0.02     0.01  -0.03  -0.08
     2   6     0.02   0.01   0.01    -0.08  -0.03   0.02     0.15  -0.05  -0.10
     3   6     0.00  -0.02  -0.02     0.05   0.14   0.16     0.16  -0.16  -0.08
     4   1    -0.05   0.00  -0.04     0.39  -0.09   0.39     0.03  -0.05  -0.21
     5   1     0.00  -0.06  -0.04     0.13   0.60   0.24     0.03  -0.41  -0.01
     6   1     0.02  -0.01  -0.01    -0.19   0.08  -0.04     0.38  -0.15   0.04
     7   7     0.01   0.02   0.02    -0.03  -0.02  -0.04     0.04  -0.08   0.02
     8   1     0.02   0.01   0.01    -0.09  -0.06  -0.02     0.19  -0.03  -0.06
     9   1     0.03   0.01   0.00    -0.04  -0.01  -0.08     0.02  -0.09   0.15
    10   1     0.01   0.04   0.03     0.01   0.01  -0.02    -0.08  -0.15  -0.04
    11   8     0.02   0.00   0.02     0.04  -0.10  -0.14    -0.12   0.11   0.08
    12   1     0.02   0.00   0.02    -0.08  -0.21  -0.13     0.05   0.26   0.11
    13   8     0.02   0.00   0.00     0.02   0.03  -0.01    -0.08  -0.13  -0.08
    14  29    -0.04  -0.02  -0.01    -0.01   0.04   0.02    -0.11   0.24   0.07
    15  17     0.00   0.03   0.00     0.02  -0.06  -0.01     0.10  -0.31  -0.04
    16   6     0.04   0.04  -0.03     0.01   0.00  -0.01     0.01   0.03  -0.01
    17   6     0.08   0.07  -0.02     0.01   0.01  -0.01     0.01   0.04   0.00
    18   6     0.06  -0.04   0.23     0.00   0.00   0.03     0.03   0.01   0.02
    19   1     0.17   0.04   0.05     0.01   0.01   0.00     0.07   0.03   0.00
    20   1    -0.33  -0.05   0.39    -0.05   0.00   0.05    -0.01   0.00   0.03
    21   1     0.32  -0.23   0.51     0.04  -0.03   0.07     0.05  -0.04   0.04
    22   7     0.03   0.02  -0.08     0.01   0.00  -0.01     0.01   0.01   0.01
    23   1     0.09   0.07  -0.04     0.01   0.01  -0.01     0.00   0.04  -0.02
    24   1     0.00   0.02  -0.08     0.02  -0.01   0.01     0.12  -0.05   0.14
    25   1     0.04   0.04  -0.07     0.00  -0.02  -0.02    -0.04  -0.12  -0.11
    26   8    -0.10   0.01  -0.19    -0.01   0.00  -0.03     0.01   0.00  -0.03
    27   1    -0.26  -0.10  -0.14    -0.03  -0.01  -0.02     0.00  -0.04  -0.04
    28   8     0.02  -0.06   0.09     0.00   0.00   0.01     0.01   0.00   0.00
                     19                     20                     21
                      A                      A                      A
 Frequencies --    366.2273               376.0217               501.9014
 Red. masses --      2.5197                 2.7819                 2.9981
 Frc consts  --      0.1991                 0.2318                 0.4450
 IR Inten    --     12.6574                25.3042                 7.2237
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.01   0.00   0.01     0.01   0.13  -0.09    -0.07   0.07   0.02
     2   6    -0.01   0.00   0.01     0.05   0.17  -0.13     0.03   0.00   0.11
     3   6    -0.02   0.01   0.00     0.10  -0.05   0.05    -0.07   0.00  -0.05
     4   1    -0.03   0.01  -0.01     0.04  -0.08   0.11    -0.29   0.08  -0.10
     5   1    -0.01   0.01  -0.02    -0.07  -0.17   0.21     0.09  -0.13  -0.29
     6   1    -0.04   0.01   0.00     0.36  -0.18   0.03    -0.20   0.04  -0.06
     7   7     0.00   0.00   0.00    -0.06  -0.08  -0.03     0.18  -0.15  -0.06
     8   1    -0.01   0.00   0.01     0.09   0.27   0.00     0.05   0.04   0.16
     9   1     0.03  -0.01  -0.03    -0.11  -0.11   0.38     0.34  -0.21  -0.24
    10   1     0.02   0.02   0.01    -0.27  -0.39  -0.18     0.34  -0.02   0.04
    11   8     0.00  -0.01  -0.01    -0.02  -0.14   0.02    -0.01  -0.07  -0.05
    12   1    -0.01  -0.02  -0.01     0.01  -0.08  -0.31    -0.11  -0.14  -0.17
    13   8     0.00   0.01   0.01    -0.02   0.11   0.12    -0.04   0.12   0.05
    14  29    -0.01  -0.01  -0.01    -0.01  -0.01   0.00    -0.02   0.02  -0.01
    15  17     0.00   0.00   0.00     0.00   0.01   0.00     0.00  -0.01   0.00
    16   6    -0.08   0.12   0.01     0.00   0.00   0.00    -0.02  -0.03  -0.02
    17   6    -0.06   0.19   0.04     0.00   0.01   0.00     0.02  -0.05  -0.01
    18   6     0.12   0.01   0.01     0.01   0.00   0.00    -0.03  -0.01   0.03
    19   1     0.39   0.11  -0.01     0.02   0.00   0.00    -0.13  -0.05   0.04
    20   1     0.05  -0.08   0.01     0.00   0.00   0.00    -0.10  -0.01   0.06
    21   1     0.13  -0.24  -0.01     0.01  -0.01   0.00     0.04   0.08   0.12
    22   7     0.04  -0.08   0.10     0.00   0.00   0.00     0.11   0.06   0.09
    23   1    -0.07   0.22  -0.13     0.00   0.01   0.00     0.01  -0.06   0.01
    24   1     0.06  -0.27   0.42     0.00   0.00   0.00     0.21   0.11   0.04
    25   1     0.11  -0.33  -0.18     0.01   0.00   0.00     0.12   0.10   0.11
    26   8     0.02  -0.06   0.02     0.00   0.00   0.00    -0.02   0.00   0.00
    27   1     0.15  -0.34  -0.12     0.00  -0.01   0.00    -0.03   0.12   0.04
    28   8    -0.04  -0.02  -0.14     0.00   0.00   0.00    -0.03   0.03  -0.06
                     22                     23                     24
                      A                      A                      A
 Frequencies --    514.1998               531.4587               541.6559
 Red. masses --      3.6436                 3.9314                 3.9137
 Frc consts  --      0.5676                 0.6542                 0.6765
 IR Inten    --     28.5066                39.7788                18.6470
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.02  -0.02  -0.01     0.07  -0.04   0.03    -0.04   0.00  -0.08
     2   6     0.00   0.01  -0.02    -0.07  -0.01  -0.08     0.08   0.05   0.05
     3   6     0.02   0.00   0.01    -0.02   0.02   0.03     0.06  -0.01   0.01
     4   1     0.07  -0.02   0.03     0.14  -0.02   0.04     0.01  -0.03   0.06
     5   1    -0.02   0.03   0.07    -0.12   0.11   0.18     0.06  -0.04  -0.01
     6   1     0.06  -0.02   0.01     0.04   0.02   0.07     0.09  -0.06  -0.04
     7   7    -0.05   0.06   0.04    -0.11   0.00  -0.10    -0.01   0.18   0.26
     8   1     0.00   0.00  -0.03    -0.12  -0.03  -0.13     0.13   0.07   0.10
     9   1    -0.10   0.08   0.08    -0.19   0.01   0.13     0.04   0.19   0.06
    10   1    -0.09   0.03   0.01    -0.17  -0.22  -0.18    -0.07   0.39   0.30
    11   8     0.00   0.00   0.01     0.06   0.10   0.08    -0.07  -0.12  -0.06
    12   1     0.02   0.02   0.01     0.10   0.11   0.28     0.11   0.09  -0.57
    13   8     0.00  -0.03  -0.03     0.08  -0.05   0.02    -0.11  -0.07  -0.10
    14  29    -0.02   0.00  -0.01    -0.03  -0.01  -0.02     0.01  -0.02  -0.02
    15  17     0.00   0.00   0.00     0.00  -0.01   0.00     0.00   0.00   0.00
    16   6    -0.15  -0.03   0.00     0.01  -0.05  -0.05     0.02  -0.03  -0.03
    17   6     0.09   0.02  -0.14     0.03  -0.09   0.05     0.00  -0.05   0.04
    18   6     0.03   0.02   0.06    -0.03  -0.02   0.04    -0.02  -0.01   0.01
    19   1    -0.06  -0.03   0.15    -0.15  -0.06   0.01    -0.07  -0.02  -0.01
    20   1    -0.20  -0.12   0.10    -0.06   0.04   0.08    -0.01   0.03   0.03
    21   1     0.21   0.16   0.28     0.01   0.08   0.10    -0.01   0.02   0.02
    22   7     0.20   0.07  -0.11     0.15   0.05   0.25     0.05   0.02   0.14
    23   1     0.12   0.05  -0.23     0.00  -0.11   0.12    -0.01  -0.06   0.09
    24   1     0.15   0.19  -0.32     0.23   0.11   0.17     0.07   0.05   0.10
    25   1     0.27   0.28   0.07     0.21   0.09   0.27     0.08   0.04   0.15
    26   8     0.02  -0.08   0.21    -0.04   0.02  -0.08    -0.02   0.02  -0.06
    27   1     0.34   0.03   0.08    -0.20   0.25   0.06    -0.13   0.14   0.03
    28   8    -0.16  -0.02  -0.03     0.02   0.08  -0.14     0.02   0.04  -0.08
                     25                     26                     27
                      A                      A                      A
 Frequencies --    557.0647               599.9702               639.0516
 Red. masses --      1.2587                 1.8888                 1.7231
 Frc consts  --      0.2301                 0.4006                 0.4146
 IR Inten    --    161.5516                88.4589                63.4496
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.04   0.00   0.01    -0.01   0.00   0.00     0.03   0.01  -0.02
     2   6     0.04   0.02  -0.02     0.00  -0.01   0.00     0.00   0.04   0.00
     3   6     0.05  -0.03  -0.03     0.01   0.00   0.00    -0.02   0.01   0.02
     4   1     0.00  -0.04   0.00     0.01   0.00  -0.01    -0.03   0.01   0.02
     5   1     0.02  -0.04  -0.01     0.01   0.00  -0.01    -0.04   0.01   0.03
     6   1     0.09  -0.06  -0.05     0.00   0.00   0.00     0.00   0.00   0.01
     7   7     0.00   0.03   0.04     0.00  -0.01   0.00    -0.01  -0.01   0.00
     8   1     0.05  -0.01  -0.04     0.00  -0.01   0.00     0.00   0.06   0.02
     9   1    -0.02   0.04   0.07     0.00  -0.01  -0.03     0.08  -0.05  -0.03
    10   1    -0.04   0.02   0.03     0.01   0.01   0.00    -0.02   0.04   0.01
    11   8     0.01   0.02  -0.08    -0.01   0.00   0.00     0.02  -0.01   0.01
    12   1    -0.48  -0.50   0.68     0.01   0.02  -0.02    -0.02  -0.05   0.07
    13   8    -0.03   0.01   0.03     0.01   0.01   0.01    -0.01  -0.04  -0.01
    14  29     0.00   0.00   0.00     0.01   0.00   0.01     0.00  -0.01   0.00
    15  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    16   6     0.00   0.00   0.00    -0.03  -0.10  -0.01     0.01   0.02  -0.04
    17   6     0.00   0.00   0.01     0.05   0.01   0.06    -0.06   0.07  -0.06
    18   6     0.00   0.00   0.00     0.12   0.07   0.05    -0.06  -0.03  -0.02
    19   1     0.00   0.00   0.00     0.20   0.09   0.07     0.00  -0.02   0.03
    20   1     0.00   0.00   0.00     0.18   0.04   0.02    -0.12  -0.12  -0.04
    21   1     0.00   0.00   0.00     0.08   0.01  -0.01    -0.02  -0.04   0.02
    22   7     0.01   0.00   0.02    -0.07  -0.04  -0.07     0.01   0.07   0.03
    23   1     0.00  -0.01   0.01     0.14   0.03   0.17    -0.09   0.06  -0.05
    24   1     0.00   0.01   0.00    -0.16  -0.05  -0.07     0.21  -0.06   0.31
    25   1     0.01   0.01   0.03    -0.16  -0.05  -0.04     0.01  -0.19  -0.23
    26   8     0.00   0.00  -0.01    -0.05  -0.06   0.01     0.08  -0.04  -0.03
    27   1    -0.02   0.02   0.01    -0.23   0.75   0.32     0.07   0.77   0.20
    28   8     0.00   0.01  -0.01    -0.03   0.04  -0.10    -0.01  -0.06   0.10
                     28                     29                     30
                      A                      A                      A
 Frequencies --    642.6051               669.3688               712.8905
 Red. masses --      2.3129                 1.9294                 1.5367
 Frc consts  --      0.5627                 0.5093                 0.4601
 IR Inten    --     42.8319                21.0505               179.9748
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.06  -0.02   0.03     0.09   0.05  -0.08    -0.04  -0.03   0.04
     2   6    -0.02  -0.11  -0.06    -0.01   0.10  -0.02     0.00  -0.02   0.01
     3   6     0.11  -0.06  -0.06    -0.06   0.04   0.04     0.02  -0.01  -0.01
     4   1     0.24  -0.09  -0.06    -0.06   0.03   0.06     0.01  -0.02   0.00
     5   1     0.05   0.00   0.04    -0.11   0.03   0.10     0.03  -0.01  -0.02
     6   1     0.14  -0.05  -0.03     0.01   0.00   0.04     0.01  -0.01  -0.02
     7   7    -0.12  -0.06   0.06    -0.06  -0.10   0.02     0.01   0.05  -0.01
     8   1     0.05  -0.17  -0.11     0.02   0.19   0.09    -0.01  -0.07  -0.06
     9   1     0.16  -0.13  -0.49     0.37  -0.28  -0.40    -0.10   0.09   0.19
    10   1    -0.14   0.58   0.23    -0.08   0.43   0.16     0.01  -0.18  -0.08
    11   8    -0.05   0.04  -0.01     0.04  -0.01   0.04    -0.01   0.00  -0.02
    12   1     0.08   0.17  -0.10    -0.06  -0.12   0.21     0.02   0.03  -0.07
    13   8     0.07   0.13   0.10    -0.03  -0.09  -0.02     0.01   0.03   0.00
    14  29     0.00   0.00  -0.01     0.01   0.00   0.00     0.00  -0.02   0.00
    15  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    16   6     0.00   0.00  -0.01     0.00  -0.04   0.01     0.00  -0.08  -0.01
    17   6    -0.01   0.00  -0.01     0.04  -0.03   0.01     0.03  -0.03   0.00
    18   6    -0.01  -0.01  -0.01     0.02   0.01   0.01     0.02   0.01   0.01
    19   1    -0.02  -0.01   0.00    -0.03   0.00   0.00    -0.05  -0.02   0.02
    20   1    -0.03  -0.02   0.00     0.03   0.04   0.02    -0.01   0.01   0.02
    21   1     0.00   0.01   0.01     0.03   0.05   0.02     0.05   0.07   0.05
    22   7     0.01   0.02   0.02    -0.02   0.04  -0.04    -0.02   0.13  -0.03
    23   1    -0.02   0.00  -0.01     0.03  -0.04   0.05     0.01  -0.06   0.11
    24   1     0.06   0.00   0.07     0.14  -0.02   0.11     0.37  -0.08   0.42
    25   1     0.00  -0.04  -0.04    -0.17  -0.13  -0.15    -0.33  -0.39  -0.43
    26   8     0.01   0.00   0.00    -0.04   0.02   0.03    -0.03   0.02   0.03
    27   1     0.02   0.05   0.01    -0.02  -0.27  -0.06     0.01  -0.22  -0.05
    28   8     0.00  -0.01   0.01     0.00   0.03  -0.03    -0.01   0.03  -0.01
                     31                     32                     33
                      A                      A                      A
 Frequencies --    771.3097               793.2747               849.3664
 Red. masses --      3.7235                 4.1358                 2.5397
 Frc consts  --      1.3052                 1.5334                 1.0795
 IR Inten    --     68.4569                 4.1554                20.4111
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.01  -0.01   0.01    -0.13  -0.05   0.36     0.00   0.00   0.00
     2   6     0.00   0.00   0.00     0.02   0.14  -0.02     0.00   0.00   0.00
     3   6     0.00   0.00   0.00     0.05   0.01  -0.03     0.00   0.00   0.00
     4   1     0.00   0.00   0.01    -0.26  -0.09   0.22     0.00   0.00   0.00
     5   1     0.00   0.00   0.00    -0.03  -0.18   0.00     0.01   0.00   0.00
     6   1     0.01  -0.01   0.00     0.30  -0.27  -0.24    -0.01   0.00   0.00
     7   7     0.00   0.01   0.00    -0.08  -0.05  -0.05     0.00   0.00   0.00
     8   1     0.00  -0.01  -0.02     0.13  -0.15  -0.30    -0.01   0.00   0.01
     9   1     0.00   0.01   0.03     0.16  -0.18  -0.09     0.00   0.00   0.01
    10   1    -0.01  -0.02  -0.01    -0.18   0.11  -0.04     0.01  -0.02  -0.01
    11   8     0.00   0.00   0.00     0.18  -0.01   0.02     0.00   0.00   0.00
    12   1     0.00   0.00  -0.01     0.05  -0.10  -0.31     0.00   0.00   0.00
    13   8     0.00   0.00   0.00    -0.10   0.01  -0.17     0.00   0.00   0.00
    14  29     0.00   0.00   0.00     0.01   0.01   0.00     0.00   0.00   0.00
    15  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    16   6     0.03   0.22   0.26     0.00   0.01   0.00    -0.09   0.21  -0.01
    17   6     0.01  -0.01   0.00     0.00   0.00   0.00     0.09  -0.16   0.03
    18   6    -0.08  -0.06  -0.05     0.00   0.00   0.00     0.10   0.01   0.05
    19   1    -0.24  -0.10  -0.14     0.01   0.01   0.00    -0.31  -0.09  -0.20
    20   1    -0.06   0.09   0.00     0.02   0.01   0.00     0.25   0.44   0.17
    21   1    -0.10   0.02  -0.05     0.00   0.00   0.00     0.05   0.28   0.01
    22   7     0.07   0.06  -0.10    -0.01  -0.02   0.00    -0.07   0.01   0.03
    23   1    -0.14  -0.02  -0.30     0.01   0.00  -0.01    -0.17  -0.23  -0.15
    24   1     0.20   0.03  -0.01    -0.04   0.01  -0.06     0.09   0.04   0.02
    25   1    -0.05  -0.05  -0.17     0.03   0.05   0.06    -0.33  -0.08   0.06
    26   8    -0.12  -0.13   0.04     0.00   0.00   0.00     0.07  -0.01  -0.06
    27   1    -0.59   0.13   0.35     0.02   0.01  -0.01     0.29   0.17  -0.13
    28   8     0.16  -0.02  -0.11     0.00   0.00   0.00    -0.09  -0.07   0.00
                     34                     35                     36
                      A                      A                      A
 Frequencies --    868.4849               978.7655               985.5314
 Red. masses --      3.2183                 2.0417                 2.1784
 Frc consts  --      1.4302                 1.1524                 1.2466
 IR Inten    --      4.7694                 9.7351                20.1665
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.06   0.21  -0.02     0.00   0.01   0.00     0.00  -0.06  -0.01
     2   6    -0.05  -0.14   0.08    -0.01  -0.02  -0.03     0.02   0.09   0.14
     3   6     0.11  -0.10  -0.05    -0.03   0.00  -0.01     0.14  -0.01   0.05
     4   1     0.41   0.02  -0.33     0.08  -0.03   0.00    -0.36   0.14   0.00
     5   1     0.30   0.10  -0.20    -0.11   0.04   0.10     0.50  -0.19  -0.46
     6   1    -0.22   0.21   0.15     0.04   0.00   0.03    -0.20  -0.01  -0.12
     7   7    -0.09   0.02  -0.06     0.03  -0.01   0.02    -0.14   0.02  -0.09
     8   1    -0.25   0.04   0.21     0.02  -0.04  -0.05    -0.12   0.21   0.22
     9   1    -0.25   0.11  -0.11    -0.01   0.02   0.02     0.03  -0.07  -0.08
    10   1     0.03  -0.02  -0.03     0.00   0.01   0.02    -0.06  -0.02  -0.08
    11   8     0.14  -0.03   0.10     0.01   0.00   0.01    -0.06   0.00  -0.04
    12   1    -0.11  -0.25  -0.15    -0.01  -0.02  -0.02     0.03   0.08   0.08
    13   8    -0.17   0.02  -0.04    -0.01   0.01   0.00     0.06  -0.04   0.01
    14  29     0.01   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    15  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    16   6     0.00   0.00   0.00    -0.03   0.02  -0.02    -0.01   0.01   0.00
    17   6     0.00   0.00   0.00     0.02   0.00   0.17     0.01   0.00   0.04
    18   6     0.00   0.00   0.00    -0.12  -0.06   0.07    -0.03  -0.01   0.02
    19   1    -0.01  -0.01   0.00     0.17   0.09  -0.14     0.05   0.03  -0.03
    20   1    -0.01   0.00   0.00     0.31   0.11  -0.04     0.07   0.02  -0.01
    21   1     0.00   0.01   0.00    -0.46  -0.44  -0.36    -0.11  -0.11  -0.09
    22   7     0.00   0.01   0.00     0.12   0.03  -0.10     0.03   0.00  -0.02
    23   1     0.00   0.00   0.00     0.21   0.07   0.23     0.07   0.02   0.05
    24   1     0.00  -0.01   0.02     0.10   0.02  -0.10     0.04   0.01  -0.03
    25   1    -0.01  -0.03  -0.02    -0.05  -0.02  -0.08     0.00   0.00  -0.01
    26   8     0.00   0.00   0.00     0.03   0.02  -0.03     0.00   0.00  -0.01
    27   1    -0.01   0.00   0.00     0.16   0.06  -0.09     0.03   0.01  -0.02
    28   8     0.00   0.00   0.00    -0.06  -0.01  -0.01    -0.01   0.00   0.00
                     37                     38                     39
                      A                      A                      A
 Frequencies --   1073.3713              1079.2945              1109.5561
 Red. masses --      1.4477                 1.4926                 1.5077
 Frc consts  --      0.9827                 1.0244                 1.0936
 IR Inten    --      5.9063                 4.8209               142.2492
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00  -0.01   0.01     0.03   0.05  -0.07     0.01  -0.01   0.00
     2   6    -0.01   0.01   0.00     0.04  -0.10   0.06    -0.08   0.04   0.10
     3   6     0.00  -0.01  -0.01     0.00   0.10   0.02     0.03   0.00  -0.12
     4   1     0.07  -0.01  -0.04    -0.38  -0.01   0.33     0.26  -0.14   0.01
     5   1     0.00   0.03   0.01    -0.12  -0.21   0.05    -0.21   0.05   0.21
     6   1    -0.02   0.03   0.03     0.26  -0.22  -0.23     0.36  -0.08  -0.05
     7   7     0.01   0.00   0.01    -0.05   0.00  -0.04    -0.05   0.03  -0.01
     8   1    -0.05   0.04   0.01     0.40  -0.31  -0.06     0.09   0.07   0.19
     9   1     0.06  -0.03   0.03    -0.31   0.16  -0.18     0.18  -0.09  -0.10
    10   1     0.00  -0.02   0.00     0.18  -0.01   0.03     0.51  -0.32   0.07
    11   8     0.00   0.00   0.00     0.01  -0.01   0.02    -0.02  -0.01  -0.01
    12   1     0.00   0.01   0.00    -0.02  -0.03   0.00     0.04   0.04   0.05
    13   8     0.00   0.00   0.00    -0.02   0.01   0.01     0.01  -0.02   0.00
    14  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    15  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    16   6    -0.02   0.07   0.03     0.00   0.01   0.00     0.01   0.00   0.00
    17   6     0.11  -0.04  -0.01     0.02   0.00   0.01    -0.03  -0.03  -0.04
    18   6    -0.07   0.04  -0.07    -0.01   0.00  -0.02     0.00   0.03   0.04
    19   1     0.27   0.11   0.22     0.00  -0.01   0.03     0.13   0.09  -0.01
    20   1    -0.27  -0.41  -0.18    -0.07  -0.06  -0.02     0.13   0.05   0.00
    21   1     0.08  -0.19   0.08     0.03  -0.01   0.02    -0.08  -0.08  -0.06
    22   7    -0.05  -0.01   0.05     0.01   0.01   0.01    -0.03  -0.01   0.00
    23   1     0.50   0.11   0.08     0.06   0.01   0.04     0.02   0.01  -0.11
    24   1     0.12   0.10  -0.07    -0.06  -0.01   0.01     0.26   0.06  -0.01
    25   1    -0.40  -0.05   0.16    -0.09  -0.04   0.00     0.11   0.07   0.03
    26   8     0.01  -0.01  -0.01     0.00   0.00   0.00    -0.01   0.00   0.01
    27   1     0.04   0.01  -0.02     0.01   0.00  -0.01    -0.03  -0.01   0.02
    28   8    -0.01  -0.01  -0.01     0.00   0.00   0.00     0.01   0.00   0.00
                     40                     41                     42
                      A                      A                      A
 Frequencies --   1124.7600              1177.9880              1189.7389
 Red. masses --      1.6371                 2.8146                 2.7132
 Frc consts  --      1.2203                 2.3012                 2.2628
 IR Inten    --     36.8685               281.4436                82.2391
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.02  -0.01     0.00   0.00   0.01    -0.01   0.00   0.05
     2   6     0.06  -0.05  -0.04     0.09  -0.02   0.01     0.28  -0.02   0.05
     3   6    -0.02   0.01   0.06    -0.04  -0.02   0.01    -0.13  -0.06   0.02
     4   1    -0.16   0.06   0.03     0.07  -0.01  -0.03     0.29  -0.05  -0.13
     5   1     0.07  -0.04  -0.08    -0.04   0.06   0.04    -0.16   0.22   0.16
     6   1    -0.15   0.02   0.01    -0.08   0.06   0.10    -0.19   0.21   0.32
     7   7     0.00   0.01  -0.01    -0.04   0.03  -0.02    -0.13   0.06  -0.08
     8   1     0.02  -0.12  -0.13     0.13  -0.05  -0.02     0.45  -0.06   0.07
     9   1    -0.02   0.01   0.05     0.13  -0.07  -0.01     0.27  -0.17  -0.10
    10   1    -0.21   0.10  -0.05    -0.01  -0.07  -0.05     0.05  -0.19  -0.11
    11   8     0.01   0.00   0.01    -0.01   0.00  -0.01    -0.03  -0.01  -0.03
    12   1    -0.03  -0.03  -0.04    -0.02  -0.01  -0.03    -0.05  -0.02  -0.06
    13   8    -0.01   0.01   0.00     0.00   0.01   0.00     0.00   0.02   0.00
    14  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    15  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    16   6     0.01   0.00   0.00     0.02  -0.01  -0.06    -0.01   0.00   0.02
    17   6    -0.08  -0.08  -0.10     0.22   0.14  -0.09    -0.06  -0.03   0.05
    18   6     0.01   0.08   0.09    -0.05  -0.14   0.03     0.02   0.03  -0.03
    19   1     0.35   0.23   0.02    -0.27  -0.16  -0.31     0.02   0.01   0.10
    20   1     0.26   0.05  -0.03     0.20   0.21   0.06    -0.10  -0.06  -0.01
    21   1    -0.15  -0.20  -0.12    -0.26  -0.05  -0.19     0.11   0.05   0.08
    22   7    -0.06  -0.01   0.02    -0.14   0.00   0.07     0.05   0.00  -0.03
    23   1     0.06   0.00  -0.25     0.34   0.20  -0.11    -0.13  -0.06   0.09
    24   1     0.56   0.14  -0.03     0.02  -0.04   0.19    -0.05   0.00  -0.07
    25   1     0.18   0.11   0.05     0.27   0.11   0.03    -0.07  -0.02   0.00
    26   8    -0.01  -0.01   0.01    -0.08  -0.03   0.06     0.03   0.01  -0.02
    27   1    -0.07  -0.03   0.04     0.26   0.07  -0.08    -0.07  -0.02   0.02
    28   8     0.02   0.00   0.01     0.03   0.02  -0.01    -0.01   0.00   0.00
                     43                     44                     45
                      A                      A                      A
 Frequencies --   1241.2397              1246.6677              1253.8143
 Red. masses --      1.2431                 1.2377                 1.6309
 Frc consts  --      1.1284                 1.1333                 1.5105
 IR Inten    --     22.5334               218.7083               156.9420
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.02   0.02  -0.01    -0.02  -0.02  -0.01    -0.01  -0.01  -0.04
     2   6    -0.03  -0.03  -0.02     0.01   0.01   0.00    -0.02  -0.03  -0.03
     3   6     0.01   0.02   0.02     0.00  -0.01   0.00     0.01   0.00   0.03
     4   1    -0.05   0.01   0.05    -0.01   0.01  -0.03    -0.10   0.04   0.00
     5   1     0.05  -0.08  -0.06    -0.01   0.04   0.03     0.06  -0.04  -0.05
     6   1     0.00  -0.04  -0.06    -0.03   0.02   0.02    -0.08  -0.01  -0.04
     7   7    -0.01   0.04   0.02     0.01  -0.01  -0.01    -0.02   0.04   0.02
     8   1    -0.13  -0.17  -0.21     0.09   0.08   0.11    -0.03  -0.11  -0.13
     9   1     0.37  -0.18   0.07    -0.16   0.08  -0.03     0.31  -0.15   0.04
    10   1     0.05  -0.17  -0.03    -0.01   0.07   0.02     0.10  -0.17  -0.01
    11   8    -0.01   0.03   0.02     0.03  -0.05  -0.01     0.03  -0.03   0.00
    12   1    -0.29  -0.20  -0.29     0.41   0.27   0.42     0.32   0.20   0.32
    13   8     0.02  -0.02   0.01    -0.05   0.04  -0.01    -0.05   0.04   0.00
    14  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    15  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    16   6    -0.01   0.03   0.02     0.00   0.05   0.01    -0.02  -0.05   0.05
    17   6     0.02  -0.02   0.05     0.02  -0.05   0.02     0.02   0.05   0.02
    18   6     0.00   0.00  -0.04     0.00   0.02  -0.02     0.01  -0.04  -0.01
    19   1    -0.03  -0.03   0.07     0.05   0.02   0.08    -0.14  -0.08  -0.07
    20   1    -0.10  -0.06  -0.02    -0.05  -0.08  -0.04    -0.01   0.06   0.04
    21   1     0.10   0.04   0.08     0.07  -0.02   0.06    -0.01   0.06  -0.01
    22   7    -0.04   0.00  -0.04    -0.04   0.01  -0.03    -0.02  -0.01   0.00
    23   1     0.01  -0.08   0.34    -0.01  -0.13   0.35     0.13   0.14  -0.16
    24   1     0.15  -0.05   0.12     0.07  -0.07   0.15     0.16   0.05  -0.04
    25   1     0.47   0.15  -0.09     0.48   0.11  -0.14    -0.04   0.04   0.07
    26   8     0.01   0.00  -0.01    -0.02  -0.01   0.00     0.11   0.04  -0.03
    27   1     0.02   0.00  -0.02     0.16   0.04  -0.07    -0.52  -0.16   0.22
    28   8    -0.02  -0.01  -0.01     0.01  -0.01  -0.01    -0.07   0.00  -0.01
                     46                     47                     48
                      A                      A                      A
 Frequencies --   1259.1345              1308.9328              1318.5833
 Red. masses --      1.5069                 1.4854                 1.4091
 Frc consts  --      1.4076                 1.4994                 1.4435
 IR Inten    --    128.2312                64.7023                 7.7556
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00   0.04     0.02   0.02   0.00    -0.03  -0.03   0.01
     2   6     0.03   0.03   0.04     0.02  -0.03   0.10    -0.02   0.04  -0.10
     3   6    -0.02  -0.01  -0.04     0.00   0.03  -0.05     0.00  -0.03   0.05
     4   1     0.10  -0.05  -0.01     0.05  -0.08   0.08    -0.05   0.08  -0.09
     5   1    -0.08   0.06   0.08    -0.14  -0.01   0.10     0.13   0.02  -0.09
     6   1     0.09   0.02   0.05     0.17  -0.03  -0.04    -0.16   0.04   0.05
     7   7     0.03  -0.05  -0.03     0.03   0.00  -0.04    -0.02  -0.02   0.03
     8   1     0.06   0.18   0.22    -0.23  -0.03   0.01     0.32   0.11   0.09
     9   1    -0.46   0.22  -0.05     0.06  -0.04   0.17    -0.27   0.15  -0.19
    10   1    -0.15   0.27   0.01    -0.43   0.19  -0.13     0.43  -0.09   0.16
    11   8    -0.03   0.02  -0.01    -0.02  -0.02  -0.02     0.02   0.02   0.02
    12   1    -0.19  -0.12  -0.19     0.07   0.06   0.08    -0.09  -0.07  -0.09
    13   8     0.04  -0.03   0.00    -0.01   0.00   0.00     0.01   0.00   0.00
    14  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    15  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    16   6    -0.02  -0.01   0.05     0.00  -0.02   0.00     0.00  -0.01   0.01
    17   6     0.04   0.00   0.00    -0.07   0.04   0.09    -0.06   0.03   0.07
    18   6     0.00  -0.02   0.00     0.04  -0.04  -0.04     0.03  -0.03  -0.03
    19   1    -0.04  -0.03  -0.03    -0.15  -0.11   0.02    -0.12  -0.09   0.01
    20   1     0.01   0.00   0.00    -0.12   0.07   0.07    -0.09   0.07   0.06
    21   1    -0.01  -0.01  -0.01     0.10   0.16   0.06     0.08   0.13   0.05
    22   7    -0.05   0.01  -0.01    -0.01  -0.04  -0.03    -0.02  -0.03  -0.02
    23   1     0.13   0.03   0.05     0.17   0.19  -0.06     0.21   0.18  -0.05
    24   1     0.12  -0.02   0.11     0.49   0.13  -0.15     0.43   0.11  -0.10
    25   1     0.30   0.08  -0.08    -0.08   0.07   0.12    -0.02   0.05   0.07
    26   8     0.09   0.03  -0.03    -0.03   0.00  -0.01    -0.02   0.00  -0.01
    27   1    -0.43  -0.14   0.18     0.22   0.08  -0.10     0.17   0.07  -0.08
    28   8    -0.07  -0.01  -0.01     0.02   0.01   0.00     0.01   0.00   0.00
                     49                     50                     51
                      A                      A                      A
 Frequencies --   1376.0636              1379.7907              1440.1928
 Red. masses --      1.5485                 1.5031                 1.5144
 Frc consts  --      1.7276                 1.6860                 1.8507
 IR Inten    --     52.6403                17.5532                97.0218
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.08  -0.07  -0.01     0.00   0.00   0.00    -0.05  -0.04  -0.04
     2   6     0.09  -0.11  -0.07     0.01  -0.01   0.00    -0.05   0.00   0.01
     3   6     0.00   0.08  -0.01     0.00   0.01   0.00     0.01  -0.01   0.00
     4   1    -0.11  -0.03   0.18    -0.01  -0.01   0.02    -0.01   0.00  -0.02
     5   1    -0.14  -0.15   0.06    -0.02  -0.02   0.01     0.00   0.01   0.02
     6   1     0.05  -0.04  -0.12     0.01   0.00  -0.01    -0.04   0.02   0.01
     7   7    -0.02   0.03   0.01     0.00   0.00   0.00     0.02   0.01  -0.02
     8   1    -0.41   0.58   0.54    -0.07   0.04   0.03     0.33   0.00   0.15
     9   1     0.10  -0.04  -0.04     0.04  -0.02   0.00     0.06  -0.02   0.10
    10   1     0.04  -0.11  -0.01     0.00  -0.02  -0.01    -0.15   0.08  -0.05
    11   8     0.05   0.02   0.03     0.00   0.00   0.00     0.03   0.02   0.03
    12   1    -0.06  -0.07  -0.08     0.00   0.00   0.00    -0.04  -0.04  -0.05
    13   8     0.00   0.02   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    14  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    15  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    16   6     0.00  -0.01   0.00     0.01   0.08  -0.06     0.03   0.06  -0.11
    17   6     0.01   0.00   0.01    -0.12  -0.04  -0.09     0.05   0.08  -0.01
    18   6    -0.01   0.01   0.00     0.05  -0.05   0.02    -0.03  -0.01  -0.01
    19   1     0.01   0.01   0.01    -0.04  -0.05  -0.10     0.08   0.04  -0.03
    20   1    -0.01  -0.02  -0.01     0.08   0.18   0.10     0.03   0.01  -0.02
    21   1     0.00  -0.02   0.00     0.00   0.19  -0.02     0.01   0.06   0.04
    22   7     0.00   0.00   0.00     0.03   0.02   0.02     0.00  -0.06   0.00
    23   1    -0.07  -0.02  -0.05     0.64   0.18   0.55    -0.42  -0.22   0.45
    24   1     0.01   0.00   0.00    -0.18  -0.01  -0.02     0.36   0.09  -0.14
    25   1     0.00   0.01   0.01    -0.07  -0.07  -0.04    -0.22   0.01   0.17
    26   8     0.00   0.00   0.00     0.00  -0.02   0.03    -0.01  -0.02   0.05
    27   1     0.02   0.01  -0.01    -0.19  -0.09   0.10    -0.25  -0.10   0.14
    28   8     0.00   0.00   0.00     0.01  -0.01   0.01    -0.01  -0.01   0.01
                     52                     53                     54
                      A                      A                      A
 Frequencies --   1444.4875              1475.1592              1484.0168
 Red. masses --      1.7053                 1.2696                 1.2973
 Frc consts  --      2.0964                 1.6278                 1.6833
 IR Inten    --    239.2305                 8.8379                40.4570
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.10  -0.08  -0.10     0.00   0.00   0.00     0.04   0.03   0.06
     2   6    -0.08   0.00   0.04     0.00   0.00   0.00    -0.03  -0.04  -0.03
     3   6     0.02  -0.02  -0.01     0.00   0.00   0.00    -0.08   0.05   0.08
     4   1    -0.01  -0.01  -0.02     0.00   0.00   0.00     0.51   0.08  -0.22
     5   1    -0.02   0.02   0.05     0.00   0.00   0.00     0.20  -0.23  -0.36
     6   1    -0.06   0.04   0.03     0.00   0.00   0.00     0.24  -0.38  -0.29
     7   7     0.03   0.04  -0.03     0.00   0.00   0.00     0.01   0.02  -0.01
     8   1     0.60  -0.02   0.26     0.00   0.00   0.00     0.24   0.10   0.22
     9   1     0.24  -0.10   0.19     0.01   0.00   0.00     0.08  -0.03   0.06
    10   1    -0.33   0.12  -0.13     0.00   0.00   0.00    -0.11   0.02  -0.05
    11   8     0.07   0.03   0.06     0.00   0.00   0.00    -0.03  -0.01  -0.02
    12   1    -0.07  -0.09  -0.09     0.00   0.00   0.00     0.03   0.03   0.06
    13   8     0.00   0.01   0.01     0.00   0.00   0.00     0.00   0.00  -0.01
    14  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    15  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    16   6    -0.02  -0.03   0.06     0.02   0.01  -0.05     0.00   0.00   0.00
    17   6    -0.03  -0.04   0.00     0.01  -0.02   0.05     0.00   0.00   0.00
    18   6     0.02   0.01   0.01    -0.10  -0.06  -0.06     0.00   0.00   0.00
    19   1    -0.04  -0.02   0.01     0.42   0.10   0.20     0.00   0.00   0.00
    20   1    -0.02  -0.01   0.01     0.40   0.39  -0.06     0.00   0.00   0.00
    21   1    -0.01  -0.03  -0.03     0.32   0.21   0.44     0.00   0.00   0.00
    22   7     0.00   0.03   0.00     0.00   0.02   0.00     0.00   0.00   0.00
    23   1     0.23   0.12  -0.23     0.07   0.07  -0.23     0.01   0.00  -0.01
    24   1    -0.23  -0.06   0.08    -0.09  -0.03   0.05    -0.01   0.00   0.01
    25   1     0.11   0.00  -0.09     0.06   0.00  -0.04     0.00   0.00   0.00
    26   8     0.00   0.01  -0.03     0.00  -0.01   0.02     0.00   0.00   0.00
    27   1     0.13   0.05  -0.07    -0.06  -0.02   0.04     0.00   0.00   0.00
    28   8     0.01   0.00  -0.01    -0.01   0.00   0.00     0.00   0.00   0.00
                     55                     56                     57
                      A                      A                      A
 Frequencies --   1506.2574              1508.3006              1544.7800
 Red. masses --      1.8275                 1.6922                 1.0493
 Frc consts  --      2.4429                 2.2682                 1.4754
 IR Inten    --     61.8337               100.8423                16.2262
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.02  -0.01  -0.02    -0.10  -0.07  -0.12     0.00   0.00   0.00
     2   6     0.01   0.01   0.01     0.07   0.05   0.05     0.00   0.00   0.00
     3   6    -0.02   0.00   0.00    -0.10  -0.01   0.01     0.00   0.00   0.00
     4   1     0.03   0.00  -0.01     0.16  -0.03  -0.04     0.00   0.00   0.00
     5   1     0.05   0.04  -0.06     0.31   0.27  -0.37     0.00   0.00   0.00
     6   1     0.10  -0.03   0.03     0.58  -0.13   0.17     0.00   0.00   0.00
     7   7     0.00   0.00   0.00    -0.01  -0.02   0.01     0.00   0.00   0.00
     8   1    -0.06  -0.02  -0.05    -0.31  -0.12  -0.26     0.00   0.00   0.00
     9   1    -0.02   0.01   0.00    -0.11   0.04  -0.03     0.00   0.00   0.00
    10   1     0.02   0.01   0.01     0.09   0.01   0.05     0.00   0.00   0.00
    11   8     0.01   0.00   0.01     0.06   0.02   0.05     0.00   0.00   0.00
    12   1     0.00  -0.01   0.00     0.00  -0.04  -0.04     0.00   0.00   0.00
    13   8     0.00   0.00   0.00     0.00   0.02   0.01     0.00   0.00   0.00
    14  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    15  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    16   6    -0.07  -0.07   0.19     0.01   0.01  -0.03    -0.01   0.00   0.01
    17   6     0.00   0.05  -0.10     0.00  -0.01   0.02     0.02   0.00  -0.02
    18   6    -0.04  -0.06   0.03     0.01   0.01  -0.01     0.02  -0.03  -0.03
    19   1     0.40   0.19  -0.35    -0.06  -0.03   0.05     0.31   0.00   0.48
    20   1     0.11  -0.01  -0.02    -0.02   0.00   0.00    -0.42   0.43   0.36
    21   1    -0.04   0.51   0.09     0.00  -0.08  -0.02    -0.27   0.09  -0.33
    22   7     0.01  -0.02   0.01     0.00   0.00   0.00     0.00   0.00   0.01
    23   1    -0.12  -0.10   0.38     0.01   0.01  -0.05    -0.05  -0.05   0.01
    24   1     0.07   0.04  -0.08     0.01   0.00   0.01    -0.01   0.00   0.00
    25   1    -0.12  -0.04   0.04     0.02   0.00  -0.01     0.01  -0.01  -0.01
    26   8     0.02   0.03  -0.07     0.00   0.00   0.01     0.00   0.00   0.00
    27   1     0.26   0.10  -0.16    -0.04  -0.02   0.03     0.00   0.00   0.00
    28   8     0.01   0.01  -0.02     0.00   0.00   0.00     0.00   0.00   0.00
                     58                     59                     60
                      A                      A                      A
 Frequencies --   1552.2016              1555.6465              1556.0089
 Red. masses --      1.1008                 1.1734                 1.2266
 Frc consts  --      1.5627                 1.6730                 1.7498
 IR Inten    --     65.4600                52.0909                59.7042
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.03   0.02   0.03     0.04   0.03   0.05     0.00   0.00   0.00
     2   6    -0.04  -0.02  -0.04    -0.03  -0.06  -0.04     0.00   0.00   0.00
     3   6    -0.02   0.01  -0.04     0.00  -0.04   0.00     0.00   0.00   0.00
     4   1     0.02  -0.37   0.53    -0.49   0.19  -0.14     0.02   0.00  -0.01
     5   1     0.20  -0.16  -0.35     0.17   0.62   0.03    -0.01  -0.02   0.01
     6   1     0.16   0.34   0.46     0.41  -0.09   0.12    -0.02   0.00  -0.01
     7   7     0.01   0.01   0.00     0.00   0.02   0.00     0.00   0.00   0.00
     8   1     0.14   0.04   0.08     0.10   0.10   0.20    -0.01  -0.01  -0.01
     9   1     0.04  -0.01   0.01     0.10  -0.04   0.03     0.00   0.00   0.00
    10   1    -0.03   0.00  -0.01    -0.06  -0.01  -0.03     0.00   0.00   0.00
    11   8    -0.02  -0.01  -0.01    -0.02  -0.01  -0.02     0.00   0.00   0.00
    12   1     0.03   0.03   0.04     0.00   0.02  -0.01     0.00   0.00   0.00
    13   8     0.00   0.00   0.00     0.00  -0.01   0.00     0.00   0.00   0.00
    14  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    15  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    16   6     0.00   0.00   0.00     0.00   0.00   0.00     0.03   0.03  -0.08
    17   6     0.00   0.00   0.00     0.00   0.00   0.00     0.01  -0.04   0.08
    18   6     0.00   0.00   0.00     0.00   0.00   0.00     0.01  -0.02   0.03
    19   1     0.01   0.00  -0.01     0.02   0.01  -0.01     0.31   0.19  -0.42
    20   1    -0.01   0.00   0.00    -0.01  -0.01   0.00    -0.32  -0.33   0.01
    21   1    -0.01   0.01   0.00    -0.01   0.02  -0.01    -0.19   0.55  -0.14
    22   7     0.00   0.00   0.00     0.00   0.00   0.00    -0.01   0.01  -0.01
    23   1     0.00   0.00   0.00     0.00   0.00  -0.01     0.04   0.04  -0.25
    24   1     0.00   0.00   0.00    -0.01  -0.01   0.01    -0.05  -0.03   0.06
    25   1     0.00   0.00   0.00     0.00   0.01   0.00     0.11   0.03  -0.04
    26   8     0.00   0.00   0.00     0.00   0.00   0.00    -0.01  -0.01   0.03
    27   1     0.00   0.00   0.00     0.00   0.00   0.00    -0.09  -0.04   0.06
    28   8     0.00   0.00   0.00     0.00   0.00   0.00    -0.01   0.00   0.01
                     61                     62                     63
                      A                      A                      A
 Frequencies --   1711.7616              1713.7981              1813.1090
 Red. masses --      1.0923                 1.0898                 8.6704
 Frc consts  --      1.8858                 1.8859                16.7934
 IR Inten    --    147.0736                31.7832               928.2942
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.02  -0.01   0.00     0.01  -0.01   0.00    -0.48   0.47   0.02
     2   6     0.01  -0.01  -0.01     0.00  -0.01  -0.01     0.02  -0.07  -0.04
     3   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     4   1    -0.01   0.00   0.01    -0.01   0.00   0.01    -0.02  -0.03   0.03
     5   1     0.00  -0.01   0.00     0.00   0.00   0.00     0.01  -0.01  -0.02
     6   1    -0.01   0.01   0.00     0.00   0.00   0.00    -0.01   0.02   0.02
     7   7    -0.03  -0.01  -0.05    -0.02  -0.01  -0.03    -0.01   0.01  -0.01
     8   1    -0.02   0.01   0.00    -0.01   0.01   0.01     0.00  -0.03  -0.02
     9   1     0.01  -0.09   0.57     0.03  -0.08   0.40     0.09  -0.07   0.21
    10   1     0.35   0.40   0.22     0.24   0.27   0.15     0.12   0.11   0.07
    11   8     0.00   0.00   0.00     0.00   0.00   0.00     0.04  -0.05  -0.01
    12   1    -0.01  -0.01  -0.01    -0.01   0.00  -0.01     0.32   0.22   0.32
    13   8    -0.01   0.01   0.00    -0.01   0.01   0.00     0.27  -0.28  -0.01
    14  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    15  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    16   6    -0.01   0.00   0.00     0.01   0.00   0.00    -0.14  -0.01  -0.04
    17   6    -0.01   0.00  -0.01     0.01   0.00   0.01     0.01   0.00   0.01
    18   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    19   1     0.01   0.00   0.00    -0.01   0.00  -0.01     0.00   0.00   0.00
    20   1     0.00   0.01   0.01     0.00  -0.01  -0.01     0.00  -0.01   0.00
    21   1    -0.01   0.00   0.00     0.01   0.00   0.01     0.00   0.00   0.00
    22   7     0.01   0.00  -0.04    -0.02   0.00   0.06     0.00   0.00   0.00
    23   1     0.02   0.00   0.00    -0.02   0.00   0.00     0.00   0.00  -0.01
    24   1     0.00  -0.22   0.35    -0.04   0.31  -0.49    -0.02   0.02  -0.04
    25   1    -0.13   0.25   0.29     0.18  -0.35  -0.41     0.03  -0.02  -0.04
    26   8     0.00   0.00   0.00     0.00   0.00   0.00     0.01   0.00   0.00
    27   1     0.00   0.00   0.00     0.00   0.00   0.00    -0.07  -0.02   0.04
    28   8     0.01   0.00   0.00    -0.01   0.00   0.00     0.08   0.00   0.02
                     64                     65                     66
                      A                      A                      A
 Frequencies --   1831.3238              3149.4335              3150.0945
 Red. masses --     10.0587                 1.0378                 1.0368
 Frc consts  --     19.8757                 6.0648                 6.0615
 IR Inten    --    523.1520                16.1848                10.1676
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.11   0.11   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     2   6     0.00  -0.01  -0.01     0.00   0.00   0.00     0.00   0.00   0.00
     3   6     0.00   0.00   0.00     0.00   0.00   0.00    -0.05   0.01   0.02
     4   1     0.00  -0.01   0.00     0.00  -0.01  -0.01    -0.10  -0.39  -0.26
     5   1     0.00   0.00  -0.01     0.02   0.00   0.01     0.45  -0.14   0.38
     6   1     0.00   0.00   0.00     0.01   0.02  -0.01     0.18   0.46  -0.38
     7   7     0.00   0.00  -0.01     0.00   0.00   0.00     0.00   0.00   0.00
     8   1     0.00  -0.01  -0.01     0.00   0.00   0.00    -0.01  -0.04   0.04
     9   1     0.00  -0.01   0.08     0.00   0.00   0.00     0.00   0.00   0.00
    10   1     0.06   0.03   0.02     0.00   0.00   0.00     0.00   0.00  -0.01
    11   8     0.01  -0.01   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    12   1     0.07   0.05   0.07     0.00   0.00   0.00     0.00   0.00   0.00
    13   8     0.06  -0.06   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    14  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    15  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    16   6     0.69   0.04   0.20     0.00   0.00   0.00     0.00   0.00   0.00
    17   6    -0.06   0.01  -0.07     0.00   0.01   0.00     0.00   0.00   0.00
    18   6    -0.01   0.00   0.00    -0.02  -0.04  -0.02     0.00   0.00   0.00
    19   1     0.02   0.01   0.02    -0.26   0.64   0.12     0.01  -0.02   0.00
    20   1     0.01   0.04  -0.01     0.20  -0.21   0.47    -0.01   0.01  -0.02
    21   1     0.00  -0.01   0.00     0.33   0.03  -0.30    -0.01   0.00   0.01
    22   7     0.01  -0.01   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    23   1    -0.01   0.00   0.01     0.04  -0.08  -0.02     0.00   0.00   0.00
    24   1     0.00  -0.08   0.12     0.00   0.00   0.01     0.00   0.00   0.00
    25   1    -0.14   0.07   0.14     0.00   0.00   0.00     0.00   0.00   0.00
    26   8    -0.07  -0.01   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    27   1     0.34   0.12  -0.17     0.00   0.00   0.00     0.00   0.00   0.00
    28   8    -0.42  -0.03  -0.11     0.00   0.00   0.00     0.00   0.00   0.00
                     67                     68                     69
                      A                      A                      A
 Frequencies --   3172.6387              3175.5667              3227.4078
 Red. masses --      1.0850                 1.0839                 1.1038
 Frc consts  --      6.4343                 6.4397                 6.7741
 IR Inten    --      4.1659                 6.3944                18.6420
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     2   6    -0.02  -0.06   0.05     0.00   0.00   0.00     0.00   0.01  -0.01
     3   6     0.00   0.01  -0.01     0.00   0.00   0.00    -0.04   0.03  -0.08
     4   1    -0.01  -0.05  -0.04     0.00   0.00   0.00     0.05   0.24   0.14
     5   1     0.08  -0.02   0.07     0.00   0.00   0.00     0.58  -0.17   0.48
     6   1    -0.02  -0.05   0.03     0.00   0.00   0.00    -0.17  -0.41   0.33
     7   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     8   1     0.22   0.72  -0.64     0.00   0.00   0.00    -0.02  -0.07   0.07
     9   1     0.00  -0.01   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    10   1    -0.01   0.00   0.01     0.00   0.00   0.00     0.00   0.00   0.00
    11   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    12   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    13   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    14  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    15  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    16   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    17   6     0.00   0.00   0.00     0.03  -0.07  -0.02     0.00   0.00   0.00
    18   6     0.00   0.00   0.00    -0.01   0.01   0.00     0.00   0.00   0.00
    19   1     0.00   0.00   0.00     0.01  -0.03   0.00     0.00   0.00   0.00
    20   1     0.00   0.00   0.00     0.05  -0.05   0.11     0.00   0.00   0.00
    21   1     0.00   0.00   0.00     0.07   0.01  -0.07     0.00   0.00   0.00
    22   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    23   1     0.00   0.00   0.00    -0.39   0.88   0.17     0.00   0.00   0.00
    24   1     0.00   0.00   0.00     0.00  -0.01   0.00     0.00   0.00   0.00
    25   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    26   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    27   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    28   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
                     70                     71                     72
                      A                      A                      A
 Frequencies --   3227.6892              3241.9653              3249.5660
 Red. masses --      1.1038                 1.1043                 1.1032
 Frc consts  --      6.7752                 6.8382                 6.8637
 IR Inten    --     18.1967                 7.4810                10.5961
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     2   6     0.00   0.00   0.00     0.00  -0.01   0.00     0.00   0.00   0.00
     3   6     0.00   0.00   0.00    -0.03  -0.09  -0.01     0.00   0.00   0.00
     4   1     0.00   0.00   0.00     0.16   0.67   0.45     0.00   0.00   0.00
     5   1     0.00   0.00   0.00     0.07  -0.04   0.06     0.00   0.00   0.00
     6   1     0.00   0.00   0.00     0.15   0.39  -0.34     0.00   0.00   0.00
     7   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     8   1     0.00   0.00   0.00     0.02   0.06  -0.05     0.00   0.00   0.00
     9   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    10   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    11   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    12   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    13   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    14  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    15  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    16   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    17   6     0.00   0.01   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    18   6    -0.05   0.07  -0.03     0.00   0.00   0.00    -0.05   0.00   0.08
    19   1     0.24  -0.61  -0.12     0.00   0.00   0.00     0.08  -0.21  -0.03
    20   1     0.25  -0.26   0.61     0.00   0.00   0.00    -0.16   0.16  -0.35
    21   1     0.11   0.02  -0.11     0.00   0.00   0.00     0.66   0.06  -0.58
    22   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    23   1     0.05  -0.12  -0.02     0.00   0.00   0.00     0.01  -0.03  -0.01
    24   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    25   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    26   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    27   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    28   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
                     73                     74                     75
                      A                      A                      A
 Frequencies --   3606.4552              3615.1531              3686.9461
 Red. masses --      1.0556                 1.0534                 1.0921
 Frc consts  --      8.0890                 8.1112                 8.7465
 IR Inten    --     41.0339                44.7868                20.5896
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     2   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     3   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     4   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     5   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     6   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     7   7     0.00  -0.01  -0.06     0.00   0.00  -0.01     0.02   0.04  -0.01
     8   1     0.00   0.00   0.01     0.00   0.00   0.00     0.00  -0.01   0.00
     9   1     0.24   0.42   0.03     0.02   0.03   0.00    -0.23  -0.42  -0.05
    10   1    -0.27  -0.25   0.78    -0.03  -0.03   0.08    -0.08  -0.07   0.25
    11   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    12   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    13   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    14  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    15  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    16   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    17   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    18   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    19   1     0.00   0.00   0.00     0.00  -0.01   0.00     0.00   0.00   0.00
    20   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    21   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    22   7     0.00   0.00   0.01     0.00  -0.02  -0.06     0.02  -0.06   0.01
    23   1     0.00   0.00   0.00     0.00   0.01   0.00    -0.01   0.01   0.00
    24   1     0.01  -0.07  -0.04    -0.13   0.67   0.38    -0.08   0.42   0.26
    25   1    -0.02   0.04  -0.04     0.17  -0.44   0.40    -0.19   0.45  -0.44
    26   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    27   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    28   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
                     76                     77                     78
                      A                      A                      A
 Frequencies --   3688.8204              3896.0104              3940.2786
 Red. masses --      1.0910                 1.0653                 1.0670
 Frc consts  --      8.7470                 9.5274                 9.7609
 IR Inten    --    119.7005               225.6994               253.2729
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     2   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     3   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     4   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     5   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     6   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     7   7    -0.03  -0.05   0.02     0.00   0.00   0.00     0.00   0.00   0.00
     8   1     0.00   0.01  -0.01     0.00   0.00   0.00     0.00   0.00   0.00
     9   1     0.34   0.64   0.08     0.00   0.00   0.00     0.00   0.00   0.00
    10   1     0.12   0.10  -0.37     0.00   0.00   0.00     0.00   0.00   0.00
    11   8     0.00   0.00   0.00     0.00   0.00   0.00     0.04  -0.05   0.00
    12   1     0.00   0.00   0.00     0.00   0.00   0.00    -0.68   0.73   0.06
    13   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    14  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    15  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    16   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    17   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    18   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    19   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    20   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    21   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    22   7     0.01  -0.04   0.01     0.00   0.00   0.00     0.00   0.00   0.00
    23   1     0.00   0.01   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    24   1    -0.06   0.30   0.18     0.00   0.00   0.00     0.00   0.00   0.00
    25   1    -0.12   0.29  -0.29     0.00   0.00   0.00     0.00   0.00   0.00
    26   8     0.00   0.00   0.00    -0.03   0.01  -0.05     0.00   0.00   0.00
    27   1     0.00   0.00   0.00     0.42  -0.24   0.87     0.00   0.00   0.00
    28   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00

 -------------------
 - Thermochemistry -
 -------------------
 Temperature   298.150 Kelvin.  Pressure   1.00000 Atm.
 Atom     1 has atomic number  6 and mass  12.00000
 Atom     2 has atomic number  6 and mass  12.00000
 Atom     3 has atomic number  6 and mass  12.00000
 Atom     4 has atomic number  1 and mass   1.00783
 Atom     5 has atomic number  1 and mass   1.00783
 Atom     6 has atomic number  1 and mass   1.00783
 Atom     7 has atomic number  7 and mass  14.00307
 Atom     8 has atomic number  1 and mass   1.00783
 Atom     9 has atomic number  1 and mass   1.00783
 Atom    10 has atomic number  1 and mass   1.00783
 Atom    11 has atomic number  8 and mass  15.99491
 Atom    12 has atomic number  1 and mass   1.00783
 Atom    13 has atomic number  8 and mass  15.99491
 Atom    14 has atomic number 29 and mass  62.92960
 Atom    15 has atomic number 17 and mass  34.96885
 Atom    16 has atomic number  6 and mass  12.00000
 Atom    17 has atomic number  6 and mass  12.00000
 Atom    18 has atomic number  6 and mass  12.00000
 Atom    19 has atomic number  1 and mass   1.00783
 Atom    20 has atomic number  1 and mass   1.00783
 Atom    21 has atomic number  1 and mass   1.00783
 Atom    22 has atomic number  7 and mass  14.00307
 Atom    23 has atomic number  1 and mass   1.00783
 Atom    24 has atomic number  1 and mass   1.00783
 Atom    25 has atomic number  1 and mass   1.00783
 Atom    26 has atomic number  8 and mass  15.99491
 Atom    27 has atomic number  1 and mass   1.00783
 Atom    28 has atomic number  8 and mass  15.99491
 Molecular mass:   275.99381 amu.
 Principal axes and moments of inertia in atomic units:
                           1         2         3
     Eigenvalues --  2351.826255483.089746167.79710
           X            0.99996  -0.00886   0.00040
           Y            0.00883   0.99866   0.05097
           Z           -0.00085  -0.05097   0.99870
 This molecule is an asymmetric top.
 Rotational symmetry number  1.
 Warning -- assumption of classical behavior for rotation
           may cause significant error
 Rotational temperatures (Kelvin)      0.03683     0.01580     0.01404
 Rotational constants (GHZ):           0.76738     0.32915     0.29261
 Zero-point vibrational energy     612149.2 (Joules/Mol)
                                  146.30716 (Kcal/Mol)
 Warning -- explicit consideration of  26 degrees of freedom as
           vibrations may cause significant error
 Vibrational temperatures:     53.39    76.29    83.46    87.62   147.28
          (Kelvin)            161.89   178.09   209.71   246.24   272.73
                              285.01   322.15   336.88   337.83   411.72
                              424.91   428.14   454.68   526.92   541.01
                              722.12   739.82   764.65   779.32   801.49
                              863.22   919.45   924.56   963.07  1025.69
                             1109.74  1141.34  1222.05  1249.55  1408.22
                             1417.96  1544.34  1552.86  1596.40  1618.28
                             1694.86  1711.77  1785.86  1793.67  1803.96
                             1811.61  1883.26  1897.14  1979.85  1985.21
                             2072.11  2078.29  2122.42  2135.17  2167.17
                             2170.11  2222.59  2233.27  2238.23  2238.75
                             2462.84  2465.77  2608.66  2634.86  4531.33
                             4532.28  4564.71  4568.93  4643.51  4643.92
                             4664.46  4675.39  5188.88  5201.39  5304.69
                             5307.38  5605.48  5669.17
 
 Zero-point correction=                           0.233155 (Hartree/Particle)
 Thermal correction to Energy=                    0.250092
 Thermal correction to Enthalpy=                  0.251036
 Thermal correction to Gibbs Free Energy=         0.186855
 Sum of electronic and zero-point Energies=          -2747.358437
 Sum of electronic and thermal Energies=             -2747.341500
 Sum of electronic and thermal Enthalpies=           -2747.340556
 Sum of electronic and thermal Free Energies=        -2747.404737
 
                     E (Thermal)             CV                S
                      KCal/Mol        Cal/Mol-Kelvin    Cal/Mol-Kelvin
 Total                  156.935             59.760            135.080
 Electronic               0.000              0.000              1.377
 Translational            0.889              2.981             42.744
 Rotational               0.889              2.981             32.742
 Vibrational            155.158             53.798             58.216
 Vibration     1          0.594              1.982              5.408
 Vibration     2          0.596              1.976              4.701
 Vibration     3          0.596              1.974              4.524
 Vibration     4          0.597              1.973              4.428
 Vibration     5          0.604              1.947              3.409
 Vibration     6          0.607              1.939              3.225
 Vibration     7          0.610              1.929              3.041
 Vibration     8          0.617              1.907              2.727
 Vibration     9          0.626              1.878              2.423
 Vibration    10          0.633              1.854              2.232
 Vibration    11          0.637              1.843              2.151
 Vibration    12          0.649              1.805              1.927
 Vibration    13          0.654              1.789              1.847
 Vibration    14          0.655              1.788              1.842
 Vibration    15          0.684              1.699              1.497
 Vibration    16          0.690              1.682              1.443
 Vibration    17          0.691              1.678              1.431
 Vibration    18          0.703              1.643              1.331
 Vibration    19          0.739              1.542              1.096
 Vibration    20          0.747              1.521              1.055
 Vibration    21          0.857              1.246              0.653
 Vibration    22          0.869              1.219              0.624
 Vibration    23          0.886              1.180              0.584
 Vibration    24          0.897              1.158              0.562
 Vibration    25          0.913              1.124              0.530
 Vibration    26          0.958              1.032              0.450
                       Q            Log10(Q)             Ln(Q)
 Total Bot       0.112905D-85        -85.947287       -197.900942
 Total V=0       0.197915D+22         21.296479         49.036956
 Vib (Bot)       0.981187-101       -101.008248       -232.580086
 Vib (Bot)    1  0.557663D+01          0.746372          1.718585
 Vib (Bot)    2  0.389747D+01          0.590783          1.360328
 Vib (Bot)    3  0.356080D+01          0.551547          1.269985
 Vib (Bot)    4  0.339046D+01          0.530258          1.220964
 Vib (Bot)    5  0.200387D+01          0.301870          0.695081
 Vib (Bot)    6  0.181923D+01          0.259887          0.598412
 Vib (Bot)    7  0.164955D+01          0.217365          0.500501
 Vib (Bot)    8  0.139286D+01          0.143906          0.331357
 Vib (Bot)    9  0.117705D+01          0.070796          0.163013
 Vib (Bot)   10  0.105599D+01          0.023659          0.054477
 Vib (Bot)   11  0.100732D+01          0.003168          0.007296
 Vib (Bot)   12  0.881968D+00         -0.054547         -0.125600
 Vib (Bot)   13  0.839643D+00         -0.075905         -0.174778
 Vib (Bot)   14  0.837036D+00         -0.077256         -0.177888
 Vib (Bot)   15  0.669658D+00         -0.174147         -0.400988
 Vib (Bot)   16  0.645632D+00         -0.190015         -0.437525
 Vib (Bot)   17  0.639966D+00         -0.193843         -0.446341
 Vib (Bot)   18  0.596258D+00         -0.224565         -0.517081
 Vib (Bot)   19  0.498396D+00         -0.302425         -0.696360
 Vib (Bot)   20  0.482171D+00         -0.316799         -0.729456
 Vib (Bot)   21  0.326908D+00         -0.485575         -1.118077
 Vib (Bot)   22  0.315579D+00         -0.500892         -1.153346
 Vib (Bot)   23  0.300516D+00         -0.522133         -1.202256
 Vib (Bot)   24  0.292043D+00         -0.534553         -1.230855
 Vib (Bot)   25  0.279800D+00         -0.553153         -1.273682
 Vib (Bot)   26  0.248886D+00         -0.603999         -1.390759
 Vib (V=0)       0.171996D+07          6.235518         14.357811
 Vib (V=0)    1  0.609900D+01          0.785259          1.808125
 Vib (V=0)    2  0.442941D+01          0.646346          1.488267
 Vib (V=0)    3  0.409573D+01          0.612331          1.409945
 Vib (V=0)    4  0.392713D+01          0.594075          1.367908
 Vib (V=0)    5  0.256531D+01          0.409140          0.942079
 Vib (V=0)    6  0.238669D+01          0.377796          0.869906
 Vib (V=0)    7  0.222366D+01          0.347068          0.799155
 Vib (V=0)    8  0.197988D+01          0.296639          0.683037
 Vib (V=0)    9  0.177885D+01          0.250139          0.575966
 Vib (V=0)   10  0.166838D+01          0.222295          0.511853
 Vib (V=0)   11  0.162459D+01          0.210743          0.485254
 Vib (V=0)   12  0.151384D+01          0.180079          0.414648
 Vib (V=0)   13  0.147724D+01          0.169452          0.390177
 Vib (V=0)   14  0.147500D+01          0.168793          0.388660
 Vib (V=0)   15  0.133573D+01          0.125718          0.289477
 Vib (V=0)   16  0.131660D+01          0.119455          0.275055
 Vib (V=0)   17  0.131213D+01          0.117977          0.271652
 Vib (V=0)   18  0.127815D+01          0.106583          0.245417
 Vib (V=0)   19  0.120597D+01          0.081338          0.187287
 Vib (V=0)   20  0.119461D+01          0.077228          0.177823
 Vib (V=0)   21  0.109738D+01          0.040359          0.092930
 Vib (V=0)   22  0.109126D+01          0.037929          0.087334
 Vib (V=0)   23  0.108336D+01          0.034773          0.080068
 Vib (V=0)   24  0.107904D+01          0.033038          0.076073
 Vib (V=0)   25  0.107296D+01          0.030585          0.070425
 Vib (V=0)   26  0.105852D+01          0.024699          0.056872
 Electronic      0.200000D+01          0.301030          0.693147
 Translational   0.180221D+09          8.255804         19.009692
 Rotational      0.319247D+07          6.504127         14.976305
 
                                                       Alanine_SS_Cis_Neu_CuCl
                                                             IR Spectrum
 
     3 3     3333       33333333                                    1111111111111111111111111111                                     
     9 8     6666       22221111                                    887755555544443333222211110099887776666555553332222221111111     
     4 9     8810       54227754                                    3111555400874487105544972177876497164305431076199833299742106553 
     0 6     9756       02876309                                    1342662586454006999471085093698931393907214266685654480164321837 
 
     X X     XXXX       XXXXXXXX                                    XXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXX 
     X X     X                                                      XX X    X   XX    XXX XX X        X   XX      X                  
     X X     X                                                      XX X        X     XXX  X X        X    X                         
     X X                                                            XX          X       X  X          X                              
     X X                                                            XX          X       X  X                                         
                                                                    XX                     X                                         
                                                                    XX                                                               
                                                                    XX                                                               
                                                                    XX                                                               
                                                                    XX                                                               
                                                                    XX                                                               
                                                                     X                                                               
                                                                     X                                                               
                                                                     X                                                               
                                                                     X                                                               
                                                                     X                                                               
                                                                     X                                                               
                                                                     X                                                               
                                                                     X                                                               
                                                                     X                                                               
 
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6          -0.000000541   -0.000013062    0.000003464
      2        6           0.000003988   -0.000010530    0.000008000
      3        6           0.000007380   -0.000008994    0.000018344
      4        1           0.000010071   -0.000002161    0.000021375
      5        1           0.000007226   -0.000013797    0.000021055
      6        1           0.000006330   -0.000004062    0.000013913
      7        7           0.000003326    0.000000936    0.000005735
      8        1           0.000003261   -0.000012344    0.000013331
      9        1           0.000005968    0.000003725    0.000009388
     10        1           0.000003785    0.000005127    0.000006183
     11        8          -0.000004563   -0.000020509    0.000005989
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 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000023430 RMS     0.000009930
 Red2BG is reusing G-inverse.
 Leave Link  716 at Fri Jul  2 21:13:13 2021, MaxMem=  4294967296 cpu:         9.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l9999.exe)
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 ONE OF THE BENEFITS OF A COLLEGE EDUCATION
 IS TO SHOW THE BOY ITS LITTLE AVAIL 
                                    EMERSON IN 'CULTURE'
 Job cpu time:       5 days 18 hours 24 minutes  0.6 seconds.
 File lengths (MBytes):  RWF=   1276 Int=      0 D2E=      0 Chk=     31 Scr=      2
 Normal termination of Gaussian 09 at Fri Jul  2 21:13:14 2021.
